From 22c3f82a7e63927c289b956060dc67bf81463f7d Mon Sep 17 00:00:00 2001 From: Stefan Doerr Date: Fri, 10 May 2024 10:21:32 +0300 Subject: [PATCH] updated test files --- .../build/structure.prmtop.mod | 679 ------ .../cyclic-peptide/5VAV/cyclic.pdb | 2 + test-amber-build/cyclic-peptide/5VAV/leap.log | 70 +- test-amber-build/cyclic-peptide/5VAV/log.txt | 68 +- .../cyclic-peptide/5VAV/structure.crd | 4 +- .../cyclic-peptide/5VAV/structure.pdb | 6 +- .../cyclic-peptide/5VAV/structure.prmtop | 2 +- .../6A5J/structure.prmtop.mod | 1884 ----------------- 8 files changed, 77 insertions(+), 2638 deletions(-) delete mode 100644 test-amber-build/atomtype-decollisioning/build/structure.prmtop.mod delete mode 100644 test-amber-build/peptide-cap-only-backbone/6A5J/structure.prmtop.mod diff --git a/test-amber-build/atomtype-decollisioning/build/structure.prmtop.mod b/test-amber-build/atomtype-decollisioning/build/structure.prmtop.mod deleted file mode 100644 index 787ba62..0000000 --- a/test-amber-build/atomtype-decollisioning/build/structure.prmtop.mod +++ /dev/null @@ -1,679 +0,0 @@ -%FLAG TITLE -%FORMAT(20a4) -default_name -%FLAG POINTERS -%FORMAT(10I8) - 77 9 0 80 0 134 0 284 0 0 - 404 2 80 134 284 77 130 66 74 0 - 0 0 0 0 0 0 0 1 42 0 - 0 -%FLAG ATOM_NAME -%FORMAT(20a4) -C1 C2 C3 C4 C5 C6 Cl1 C7 O1 N1 C8 C9 C10 N2 C11 C12 N3 C13 O2 C14 -Cl2 H1 H2 H3 H4 H5 H6 H7 H8 H9 C15 H10 H11 H12 H13 C1 C2 C3 C4 C5 -C6 Cl1 C7 O1 N1 C8 C9 C10 N2 C11 C12 N3 C13 O2 Cl2 H1 H2 H3 H4 H5 -H6 H7 H8 H9 C14 C15 C16 C17 C18 H10 H11 H12 H13 H14 H15 H16 H17 -%FLAG CHARGE -%FORMAT(5E16.8) - -1.74934080E+00 -2.35067670E+00 9.54848520E-01 -2.61672228E+00 9.54848520E-01 - -2.35067670E+00 -1.09151577E+00 1.26043649E+01 -1.00240872E+01 -8.38408023E+00 - 2.32516548E+00 -5.54504589E+00 8.11256796E+00 -1.34480574E+01 1.00623541E+01 - -5.87304729E+00 -1.01024431E+01 1.21743186E+01 -1.07529792E+01 -2.77707852E+00 - -1.09151577E+00 1.20631626E+00 2.69690040E+00 2.86090110E+00 2.86090110E+00 - 6.02247015E+00 3.33468090E+00 4.57379730E-01 3.26179170E+00 6.02247015E+00 - -1.58716233E+00 1.20631626E+00 8.81959320E-01 8.81959320E-01 8.81959320E-01 - -1.74934080E+00 -2.35067670E+00 9.54848520E-01 -2.61672228E+00 9.54848520E-01 - 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7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 - 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 - 7.20000000E-01 8.00000000E-01 7.20000000E-01 8.50000000E-01 7.90000000E-01 - 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.90000000E-01 7.20000000E-01 - 7.20000000E-01 7.90000000E-01 7.20000000E-01 8.50000000E-01 8.00000000E-01 - 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 - 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 - 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-01 - 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 - 8.50000000E-01 8.50000000E-01 -%FLAG IPOL -%FORMAT(1I8) - 0 diff --git a/test-amber-build/cyclic-peptide/5VAV/cyclic.pdb b/test-amber-build/cyclic-peptide/5VAV/cyclic.pdb index 73c2f00..5b4a8f0 100644 --- a/test-amber-build/cyclic-peptide/5VAV/cyclic.pdb +++ b/test-amber-build/cyclic-peptide/5VAV/cyclic.pdb @@ -201,5 +201,7 @@ ATOM 199 CB ASP A 14 -0.422 2.343 0.801 1.00 32.32 0 C ATOM 200 CG ASP A 14 -0.447 2.670 -0.679 1.00 32.31 0 C ATOM 201 OD1 ASP A 14 0.628 2.632 -1.314 1.00 10.15 0 O ATOM 202 OD2 ASP A 14 -1.542 2.962 -1.203 1.00 51.30 0 O +ATOM 203 HB2 ASP A 14 -1.184 2.930 1.293 1.00 20.03 0 H +ATOM 204 HB3 ASP A 14 0.546 2.614 1.195 1.00 21.54 0 H ENDMDL END diff --git a/test-amber-build/cyclic-peptide/5VAV/leap.log b/test-amber-build/cyclic-peptide/5VAV/leap.log index 5454147..32553d9 100644 --- a/test-amber-build/cyclic-peptide/5VAV/leap.log +++ b/test-amber-build/cyclic-peptide/5VAV/leap.log @@ -1,4 +1,4 @@ -log started: Fri May 12 15:31:11 2023 +log started: Fri May 10 10:13:38 2024 Log file: ./leap.log >> # @@ -82,11 +82,11 @@ Log file: ./leap.log >> # Load the main parameter set. >> # >> parm10 = loadamberparams parm10.dat -Loading parameters: /home/sdoerr/miniconda3/envs/htmd3.10/dat/leap/parm/parm10.dat +Loading parameters: /home/sdoerr/miniforge3/envs/htmd/dat/leap/parm/parm10.dat Reading title: PARM99 + frcmod.ff99SB + frcmod.parmbsc0 + OL3 for RNA >> frcmod14SB = loadamberparams frcmod.ff14SB -Loading parameters: /home/sdoerr/miniconda3/envs/htmd3.10/dat/leap/parm/frcmod.ff14SB +Loading parameters: /home/sdoerr/miniforge3/envs/htmd/dat/leap/parm/frcmod.ff14SB Reading force field modification type file (frcmod) Reading title: ff14SB protein backbone and sidechain parameters @@ -94,7 +94,7 @@ ff14SB protein backbone and sidechain parameters >> # Load main chain and terminating amino acid libraries >> # >> loadOff amino12.lib -Loading library: /home/sdoerr/miniconda3/envs/htmd3.10/dat/leap/lib/amino12.lib +Loading library: /home/sdoerr/miniforge3/envs/htmd/dat/leap/lib/amino12.lib Loading: ALA Loading: ARG Loading: ASH @@ -124,7 +124,7 @@ Loading: TRP Loading: TYR Loading: VAL >> loadOff aminoct12.lib -Loading library: /home/sdoerr/miniconda3/envs/htmd3.10/dat/leap/lib/aminoct12.lib +Loading library: /home/sdoerr/miniforge3/envs/htmd/dat/leap/lib/aminoct12.lib Loading: CALA Loading: CARG Loading: CASN @@ -152,7 +152,7 @@ Loading: CVAL Loading: NHE Loading: NME >> loadOff aminont12.lib -Loading library: /home/sdoerr/miniconda3/envs/htmd3.10/dat/leap/lib/aminont12.lib +Loading library: /home/sdoerr/miniforge3/envs/htmd/dat/leap/lib/aminont12.lib Loading: ACE Loading: NALA Loading: NARG @@ -223,7 +223,7 @@ Loading: NVAL >> # Set log file >> # >> logFile leap.log -log started: Fri May 12 15:31:11 2023 +log started: Fri May 10 10:13:38 2024 Log file: ./leap.log >> # @@ -266,14 +266,14 @@ Log file: ./leap.log >> # Load the Lipid21 parameter set. >> # >> lipid21 = loadamberparams lipid21.dat -Loading parameters: /home/sdoerr/miniconda3/envs/htmd3.10/dat/leap/parm/lipid21.dat +Loading parameters: /home/sdoerr/miniforge3/envs/htmd/dat/leap/parm/lipid21.dat Reading title: AMBER Lipid21 v1.0 C. J. Dickson, R.C. Walker, I.R. Gould. >> # >> # Load the Lipid21 master lib file. >> # >> loadoff lipid21.lib -Loading library: /home/sdoerr/miniconda3/envs/htmd3.10/dat/leap/lib/lipid21.lib +Loading library: /home/sdoerr/miniforge3/envs/htmd/dat/leap/lib/lipid21.lib Loading: AR Loading: CHL Loading: DHA @@ -296,7 +296,7 @@ Loading: ST ----- Source: ./ff2_leaprc.gaff2 ----- Source of ./ff2_leaprc.gaff2 done >> logFile leap.log -log started: Fri May 12 15:31:11 2023 +log started: Fri May 10 10:13:38 2024 Log file: ./leap.log >> # @@ -410,7 +410,7 @@ Log file: ./leap.log >> # Load the general force field parameter set. >> # >> gaff = loadamberparams gaff2.dat -Loading parameters: /home/sdoerr/miniconda3/envs/htmd3.10/dat/leap/parm/gaff2.dat +Loading parameters: /home/sdoerr/miniforge3/envs/htmd/dat/leap/parm/gaff2.dat Reading title: AMBER General Force Field for organic molecules (Version 2.11, May 2016) > @@ -418,7 +418,7 @@ AMBER General Force Field for organic molecules (Version 2.11, May 2016) ----- Source: ./ff3_leaprc.RNA.Shaw ----- Source of ./ff3_leaprc.RNA.Shaw done >> logFile leap.log -log started: Fri May 12 15:31:11 2023 +log started: Fri May 10 10:13:38 2024 Log file: ./leap.log >> # ----- NOTE: this is designed for PDB format 3! @@ -504,10 +504,10 @@ Log file: ./leap.log >> # >> parm10 = loadamberparams parm10.dat -/home/sdoerr/miniconda3/envs/htmd3.10/bin/teLeap: Note. +/home/sdoerr/miniforge3/envs/htmd/bin/teLeap: Note. Skipping parm10.dat: already loaded >> shaw = loadamberparams frcmod.shaw -Loading parameters: /home/sdoerr/miniconda3/envs/htmd3.10/dat/leap/parm/frcmod.shaw +Loading parameters: /home/sdoerr/miniforge3/envs/htmd/dat/leap/parm/frcmod.shaw Reading force field modification type file (frcmod) Reading title: # force field modification accoding to Tan et al. Proc. Natl. Acad. Sci. 2018 and N*->NR (purines), NC->ND (Ade(N3,N1)), CB->CE (Ade(C4,C5)), CA->CF (Ade(C6)); and according to Steinbrecher et al. J. Chem. Theory Comput. 2012 and OS->OR (O3' and O5') and O2->OQ (O1P and O2P) @@ -516,7 +516,7 @@ Reading title: >> # >> >> loadOff RNA_Shaw.lib -Loading library: /home/sdoerr/miniconda3/envs/htmd3.10/dat/leap/lib/RNA_Shaw.lib +Loading library: /home/sdoerr/miniforge3/envs/htmd/dat/leap/lib/RNA_Shaw.lib Loading: A Loading: A3 Loading: A5 @@ -535,8 +535,8 @@ Loading: U3 Loading: U5 Loading: UN >> source leaprc.water.tip4pd ------ Source: /home/sdoerr/miniconda3/envs/htmd3.10/dat/leap/cmd/leaprc.water.tip4pd ------ Source of /home/sdoerr/miniconda3/envs/htmd3.10/dat/leap/cmd/leaprc.water.tip4pd done +----- Source: /home/sdoerr/miniforge3/envs/htmd/dat/leap/cmd/leaprc.water.tip4pd +----- Source of /home/sdoerr/miniforge3/envs/htmd/dat/leap/cmd/leaprc.water.tip4pd done >>> # >>> # Load water and ions for TIP4P-ew + Joung-Chetham monovalent ions >>> # + Li/Merz highly charged ions (+2 to +4, 12-6 normal usage set) @@ -605,7 +605,7 @@ Loading: UN >>> { "Th4+" "Th" "sp3" } >>> } >>> loadOff atomic_ions.lib -Loading library: /home/sdoerr/miniconda3/envs/htmd3.10/dat/leap/lib/atomic_ions.lib +Loading library: /home/sdoerr/miniforge3/envs/htmd/dat/leap/lib/atomic_ions.lib Loading: AG Loading: AL Loading: Ag @@ -674,7 +674,7 @@ Loading: YB2 Loading: ZN Loading: Zr >>> loadOff solvents.lib -Loading library: /home/sdoerr/miniconda3/envs/htmd3.10/dat/leap/lib/solvents.lib +Loading library: /home/sdoerr/miniforge3/envs/htmd/dat/leap/lib/solvents.lib Loading: CHCL3BOX Loading: DC4 Loading: FB3 @@ -707,19 +707,19 @@ Loading: TP4 Loading: TP5 Loading: TPF >>> loadOff tip4pd.off -Loading library: /home/sdoerr/miniconda3/envs/htmd3.10/dat/leap/lib/tip4pd.off +Loading library: /home/sdoerr/miniforge3/envs/htmd/dat/leap/lib/tip4pd.off Loading: T4D Loading: TIP4PDBOX >>> HOH = T4D >>> WAT = T4D >>> loadAmberParams frcmod.tip4pd -Loading parameters: /home/sdoerr/miniconda3/envs/htmd3.10/dat/leap/parm/frcmod.tip4pd +Loading parameters: /home/sdoerr/miniforge3/envs/htmd/dat/leap/parm/frcmod.tip4pd Reading force field modification type file (frcmod) Reading title: This is the additional/replacement parameter set for TIP4P-D, modified from TIP4PEW. (UNKNOWN ATOM TYPE: EP) >>> loadAmberParams frcmod.ions_charmm22 -Loading parameters: /home/sdoerr/miniconda3/envs/htmd3.10/dat/leap/parm/frcmod.ions_charmm22 +Loading parameters: /home/sdoerr/miniforge3/envs/htmd/dat/leap/parm/frcmod.ions_charmm22 Reading force field modification type file (frcmod) Reading title: Ion parameters from CHARMM22. Beglov D & Roux B (1994) J. Chem. Phys. 100, 9050-9063. @@ -785,7 +785,7 @@ Ion parameters from CHARMM22. Beglov D & Roux B (1994) J. Chem. Phys. 100, 9050- ----- Source: ./ff4_leaprc.DNA.bsc1 ----- Source of ./ff4_leaprc.DNA.bsc1 done >> logFile leap.log -log started: Fri May 12 15:31:12 2023 +log started: Fri May 10 10:13:38 2024 Log file: ./leap.log >> # ----- NOTE: this is designed for PDB format 3! @@ -883,7 +883,7 @@ Log file: ./leap.log >> >> parm10 = loadamberparams parm10.dat -/home/sdoerr/miniconda3/envs/htmd3.10/bin/teLeap: Note. +/home/sdoerr/miniforge3/envs/htmd/bin/teLeap: Note. Skipping parm10.dat: already loaded >> >> # @@ -978,7 +978,7 @@ Substituting map O2P -> OP2 for O2P -> OP2 >> } >> >> loadoff parmBSC1.lib -Loading library: /home/sdoerr/miniconda3/envs/htmd3.10/dat/leap/lib/parmBSC1.lib +Loading library: /home/sdoerr/miniforge3/envs/htmd/dat/leap/lib/parmBSC1.lib Loading: DA Loading: DA3 Loading: DA5 @@ -996,7 +996,7 @@ Loading: DT3 Loading: DT5 Loading: DTN >> loadamberparams frcmod.parmbsc1 -Loading parameters: /home/sdoerr/miniconda3/envs/htmd3.10/dat/leap/parm/frcmod.parmbsc1 +Loading parameters: /home/sdoerr/miniforge3/envs/htmd/dat/leap/parm/frcmod.parmbsc1 Reading force field modification type file (frcmod) Reading title: Parmbsc1 force-field for DNA @@ -1081,7 +1081,7 @@ Parmbsc1 force-field for DNA >> { "Th4+" "Th" "sp3" } >> } >> loadOff atomic_ions.lib -Loading library: /home/sdoerr/miniconda3/envs/htmd3.10/dat/leap/lib/atomic_ions.lib +Loading library: /home/sdoerr/miniforge3/envs/htmd/dat/leap/lib/atomic_ions.lib Loading: AG Loading: AL Loading: Ag @@ -1150,7 +1150,7 @@ Loading: YB2 Loading: ZN Loading: Zr >> loadOff solvents.lib -Loading library: /home/sdoerr/miniconda3/envs/htmd3.10/dat/leap/lib/solvents.lib +Loading library: /home/sdoerr/miniforge3/envs/htmd/dat/leap/lib/solvents.lib Loading: CHCL3BOX Loading: DC4 Loading: FB3 @@ -1185,22 +1185,22 @@ Loading: TPF >> HOH = TP3 >> WAT = TP3 >> loadAmberParams frcmod.tip3p -Loading parameters: /home/sdoerr/miniconda3/envs/htmd3.10/dat/leap/parm/frcmod.tip3p +Loading parameters: /home/sdoerr/miniforge3/envs/htmd/dat/leap/parm/frcmod.tip3p Reading force field modification type file (frcmod) Reading title: This is the additional/replacement parameter set for TIP3P water >> loadAmberParams frcmod.ions1lm_126_tip3p -Loading parameters: /home/sdoerr/miniconda3/envs/htmd3.10/dat/leap/parm/frcmod.ions1lm_126_tip3p +Loading parameters: /home/sdoerr/miniforge3/envs/htmd/dat/leap/parm/frcmod.ions1lm_126_tip3p Reading force field modification type file (frcmod) Reading title: Li/Merz ion parameters of monovalent ions for TIP3P water model (12-6 normal usage set) >> loadAmberParams frcmod.ionsjc_tip3p -Loading parameters: /home/sdoerr/miniconda3/envs/htmd3.10/dat/leap/parm/frcmod.ionsjc_tip3p +Loading parameters: /home/sdoerr/miniforge3/envs/htmd/dat/leap/parm/frcmod.ionsjc_tip3p Reading force field modification type file (frcmod) Reading title: Monovalent ion parameters for Ewald and TIP3P water from Joung & Cheatham JPCB (2008) >> loadAmberParams frcmod.ions234lm_126_tip3p -Loading parameters: /home/sdoerr/miniconda3/envs/htmd3.10/dat/leap/parm/frcmod.ions234lm_126_tip3p +Loading parameters: /home/sdoerr/miniforge3/envs/htmd/dat/leap/parm/frcmod.ions234lm_126_tip3p Reading force field modification type file (frcmod) Reading title: Li/Merz ion parameters of divalent to tetravalent ions for TIP3P water model (12-6 normal usage set) @@ -1218,9 +1218,9 @@ Clearing name map. > cyc = loadpdb cyclic.pdb Loading PDB file: ./cyclic.pdb Matching PDB residue names to LEaP variables. - total atoms in file: 202 - Leap added 7 missing atoms according to residue templates: - 7 H / lone pairs + total atoms in file: 204 + Leap added 5 missing atoms according to residue templates: + 5 H / lone pairs > bond cyc.1.N cyc.14.C > mol = combine {mol cyc} combine: mol is type String diff --git a/test-amber-build/cyclic-peptide/5VAV/log.txt b/test-amber-build/cyclic-peptide/5VAV/log.txt index 750bed3..2a42cbb 100644 --- a/test-amber-build/cyclic-peptide/5VAV/log.txt +++ b/test-amber-build/cyclic-peptide/5VAV/log.txt @@ -1,7 +1,7 @@ --I: Adding /home/sdoerr/miniconda3/envs/htmd3.10/dat/leap/cmd to search path. --I: Adding /home/sdoerr/miniconda3/envs/htmd3.10/dat/leap/prep to search path. --I: Adding /home/sdoerr/miniconda3/envs/htmd3.10/dat/leap/parm to search path. --I: Adding /home/sdoerr/miniconda3/envs/htmd3.10/dat/leap/lib to search path. +-I: Adding /home/sdoerr/miniforge3/envs/htmd/dat/leap/cmd to search path. +-I: Adding /home/sdoerr/miniforge3/envs/htmd/dat/leap/prep to search path. +-I: Adding /home/sdoerr/miniforge3/envs/htmd/dat/leap/parm to search path. +-I: Adding /home/sdoerr/miniforge3/envs/htmd/dat/leap/lib to search path. -f: Source ./tleap.in. Welcome to LEaP! @@ -10,50 +10,50 @@ Sourcing: ./tleap.in ----- Source: ./ff0_leaprc.protein.ff14SB ----- Source of ./ff0_leaprc.protein.ff14SB done Log file: ./leap.log -Loading parameters: /home/sdoerr/miniconda3/envs/htmd3.10/dat/leap/parm/parm10.dat +Loading parameters: /home/sdoerr/miniforge3/envs/htmd/dat/leap/parm/parm10.dat Reading title: PARM99 + frcmod.ff99SB + frcmod.parmbsc0 + OL3 for RNA -Loading parameters: /home/sdoerr/miniconda3/envs/htmd3.10/dat/leap/parm/frcmod.ff14SB +Loading parameters: /home/sdoerr/miniforge3/envs/htmd/dat/leap/parm/frcmod.ff14SB Reading force field modification type file (frcmod) Reading title: ff14SB protein backbone and sidechain parameters -Loading library: /home/sdoerr/miniconda3/envs/htmd3.10/dat/leap/lib/amino12.lib -Loading library: /home/sdoerr/miniconda3/envs/htmd3.10/dat/leap/lib/aminoct12.lib -Loading library: /home/sdoerr/miniconda3/envs/htmd3.10/dat/leap/lib/aminont12.lib +Loading library: /home/sdoerr/miniforge3/envs/htmd/dat/leap/lib/amino12.lib +Loading library: /home/sdoerr/miniforge3/envs/htmd/dat/leap/lib/aminoct12.lib +Loading library: /home/sdoerr/miniforge3/envs/htmd/dat/leap/lib/aminont12.lib ----- Source: ./ff1_leaprc.lipid21 ----- Source of ./ff1_leaprc.lipid21 done Log file: ./leap.log -Loading parameters: /home/sdoerr/miniconda3/envs/htmd3.10/dat/leap/parm/lipid21.dat +Loading parameters: /home/sdoerr/miniforge3/envs/htmd/dat/leap/parm/lipid21.dat Reading title: AMBER Lipid21 v1.0 C. J. Dickson, R.C. Walker, I.R. Gould. -Loading library: /home/sdoerr/miniconda3/envs/htmd3.10/dat/leap/lib/lipid21.lib +Loading library: /home/sdoerr/miniforge3/envs/htmd/dat/leap/lib/lipid21.lib ----- Source: ./ff2_leaprc.gaff2 ----- Source of ./ff2_leaprc.gaff2 done Log file: ./leap.log -Loading parameters: /home/sdoerr/miniconda3/envs/htmd3.10/dat/leap/parm/gaff2.dat +Loading parameters: /home/sdoerr/miniforge3/envs/htmd/dat/leap/parm/gaff2.dat Reading title: AMBER General Force Field for organic molecules (Version 2.11, May 2016) ----- Source: ./ff3_leaprc.RNA.Shaw ----- Source of ./ff3_leaprc.RNA.Shaw done Log file: ./leap.log -/home/sdoerr/miniconda3/envs/htmd3.10/bin/teLeap: Note. +/home/sdoerr/miniforge3/envs/htmd/bin/teLeap: Note. Skipping parm10.dat: already loaded -Loading parameters: /home/sdoerr/miniconda3/envs/htmd3.10/dat/leap/parm/frcmod.shaw +Loading parameters: /home/sdoerr/miniforge3/envs/htmd/dat/leap/parm/frcmod.shaw Reading force field modification type file (frcmod) Reading title: # force field modification accoding to Tan et al. Proc. Natl. Acad. Sci. 2018 and N*->NR (purines), NC->ND (Ade(N3,N1)), CB->CE (Ade(C4,C5)), CA->CF (Ade(C6)); and according to Steinbrecher et al. J. Chem. Theory Comput. 2012 and OS->OR (O3' and O5') and O2->OQ (O1P and O2P) -Loading library: /home/sdoerr/miniconda3/envs/htmd3.10/dat/leap/lib/RNA_Shaw.lib ------ Source: /home/sdoerr/miniconda3/envs/htmd3.10/dat/leap/cmd/leaprc.water.tip4pd ------ Source of /home/sdoerr/miniconda3/envs/htmd3.10/dat/leap/cmd/leaprc.water.tip4pd done -Loading library: /home/sdoerr/miniconda3/envs/htmd3.10/dat/leap/lib/atomic_ions.lib -Loading library: /home/sdoerr/miniconda3/envs/htmd3.10/dat/leap/lib/solvents.lib -Loading library: /home/sdoerr/miniconda3/envs/htmd3.10/dat/leap/lib/tip4pd.off -Loading parameters: /home/sdoerr/miniconda3/envs/htmd3.10/dat/leap/parm/frcmod.tip4pd +Loading library: /home/sdoerr/miniforge3/envs/htmd/dat/leap/lib/RNA_Shaw.lib +----- Source: /home/sdoerr/miniforge3/envs/htmd/dat/leap/cmd/leaprc.water.tip4pd +----- Source of /home/sdoerr/miniforge3/envs/htmd/dat/leap/cmd/leaprc.water.tip4pd done +Loading library: /home/sdoerr/miniforge3/envs/htmd/dat/leap/lib/atomic_ions.lib +Loading library: /home/sdoerr/miniforge3/envs/htmd/dat/leap/lib/solvents.lib +Loading library: /home/sdoerr/miniforge3/envs/htmd/dat/leap/lib/tip4pd.off +Loading parameters: /home/sdoerr/miniforge3/envs/htmd/dat/leap/parm/frcmod.tip4pd Reading force field modification type file (frcmod) Reading title: This is the additional/replacement parameter set for TIP4P-D, modified from TIP4PEW. -Loading parameters: /home/sdoerr/miniconda3/envs/htmd3.10/dat/leap/parm/frcmod.ions_charmm22 +Loading parameters: /home/sdoerr/miniforge3/envs/htmd/dat/leap/parm/frcmod.ions_charmm22 Reading force field modification type file (frcmod) Reading title: Ion parameters from CHARMM22. Beglov D & Roux B (1994) J. Chem. Phys. 100, 9050-9063. @@ -61,7 +61,7 @@ Ion parameters from CHARMM22. Beglov D & Roux B (1994) J. Chem. Phys. 100, 9050- ----- Source of ./ff4_leaprc.DNA.bsc1 done Log file: ./leap.log -/home/sdoerr/miniconda3/envs/htmd3.10/bin/teLeap: Note. +/home/sdoerr/miniforge3/envs/htmd/bin/teLeap: Note. Skipping parm10.dat: already loaded Substituting map O5* -> O5' for O5* -> O5' Substituting map C5* -> C5' for C5* -> C5' @@ -92,36 +92,36 @@ Substituting map OA -> OP1 for OA -> OP1 Substituting map OB -> OP2 for OB -> OP2 Substituting map O1P -> OP1 for O1P -> OP1 Substituting map O2P -> OP2 for O2P -> OP2 -Loading library: /home/sdoerr/miniconda3/envs/htmd3.10/dat/leap/lib/parmBSC1.lib -Loading parameters: /home/sdoerr/miniconda3/envs/htmd3.10/dat/leap/parm/frcmod.parmbsc1 +Loading library: /home/sdoerr/miniforge3/envs/htmd/dat/leap/lib/parmBSC1.lib +Loading parameters: /home/sdoerr/miniforge3/envs/htmd/dat/leap/parm/frcmod.parmbsc1 Reading force field modification type file (frcmod) Reading title: Parmbsc1 force-field for DNA ----- Source: ./ff5_leaprc.water.tip3p ----- Source of ./ff5_leaprc.water.tip3p done -Loading library: /home/sdoerr/miniconda3/envs/htmd3.10/dat/leap/lib/atomic_ions.lib -Loading library: /home/sdoerr/miniconda3/envs/htmd3.10/dat/leap/lib/solvents.lib -Loading parameters: /home/sdoerr/miniconda3/envs/htmd3.10/dat/leap/parm/frcmod.tip3p +Loading library: /home/sdoerr/miniforge3/envs/htmd/dat/leap/lib/atomic_ions.lib +Loading library: /home/sdoerr/miniforge3/envs/htmd/dat/leap/lib/solvents.lib +Loading parameters: /home/sdoerr/miniforge3/envs/htmd/dat/leap/parm/frcmod.tip3p Reading force field modification type file (frcmod) Reading title: This is the additional/replacement parameter set for TIP3P water -Loading parameters: /home/sdoerr/miniconda3/envs/htmd3.10/dat/leap/parm/frcmod.ions1lm_126_tip3p +Loading parameters: /home/sdoerr/miniforge3/envs/htmd/dat/leap/parm/frcmod.ions1lm_126_tip3p Reading force field modification type file (frcmod) Reading title: Li/Merz ion parameters of monovalent ions for TIP3P water model (12-6 normal usage set) -Loading parameters: /home/sdoerr/miniconda3/envs/htmd3.10/dat/leap/parm/frcmod.ionsjc_tip3p +Loading parameters: /home/sdoerr/miniforge3/envs/htmd/dat/leap/parm/frcmod.ionsjc_tip3p Reading force field modification type file (frcmod) Reading title: Monovalent ion parameters for Ewald and TIP3P water from Joung & Cheatham JPCB (2008) -Loading parameters: /home/sdoerr/miniconda3/envs/htmd3.10/dat/leap/parm/frcmod.ions234lm_126_tip3p +Loading parameters: /home/sdoerr/miniforge3/envs/htmd/dat/leap/parm/frcmod.ions234lm_126_tip3p Reading force field modification type file (frcmod) Reading title: Li/Merz ion parameters of divalent to tetravalent ions for TIP3P water model (12-6 normal usage set) Clearing name map. Loading PDB file: ./cyclic.pdb - total atoms in file: 202 - Leap added 7 missing atoms according to residue templates: - 7 H / lone pairs + total atoms in file: 204 + Leap added 5 missing atoms according to residue templates: + 5 H / lone pairs combine: mol is type String expected UNIT Box dimensions: 24.898000 18.388000 18.601000 diff --git a/test-amber-build/cyclic-peptide/5VAV/structure.crd b/test-amber-build/cyclic-peptide/5VAV/structure.crd index 2e658b7..f2fff13 100644 --- a/test-amber-build/cyclic-peptide/5VAV/structure.crd +++ b/test-amber-build/cyclic-peptide/5VAV/structure.crd @@ -100,8 +100,8 @@ default_name 3.8890000 4.6290000 10.4560000 3.0190000 5.8870000 8.9580000 2.6180000 4.9480000 8.2700000 3.0180000 7.1460000 8.5340000 3.3270930 7.8864511 9.1474273 2.5360000 7.5050000 7.2050000 - 1.4643989 7.3178813 7.1360294 2.7920000 8.9880000 6.9300000 - 2.0220186 9.5648257 7.4423475 3.7690955 9.2413171 7.3413573 + 1.4649191 7.3168489 7.1309463 2.7920000 8.9880000 6.9300000 + 2.0300000 9.5750000 7.4220000 3.7600000 9.2590000 7.3240000 2.7670000 9.3150000 5.4500000 3.8420000 9.2770000 4.8150000 1.6720000 9.6070000 4.9260000 3.2100000 6.6530000 6.1340000 2.5550000 5.8630000 5.4520000 diff --git a/test-amber-build/cyclic-peptide/5VAV/structure.pdb b/test-amber-build/cyclic-peptide/5VAV/structure.pdb index 81c16c8..49c7402 100644 --- a/test-amber-build/cyclic-peptide/5VAV/structure.pdb +++ b/test-amber-build/cyclic-peptide/5VAV/structure.pdb @@ -199,10 +199,10 @@ ATOM 197 O PRO 13 2.618 4.948 8.270 0.00 0.00 O ATOM 198 N ASP 14 3.018 7.146 8.534 0.00 0.00 N ATOM 199 H ASP 14 3.327 7.886 9.147 0.00 0.00 H ATOM 200 CA ASP 14 2.536 7.505 7.205 0.00 0.00 C -ATOM 201 HA ASP 14 1.464 7.318 7.136 0.00 0.00 H +ATOM 201 HA ASP 14 1.465 7.317 7.131 0.00 0.00 H ATOM 202 CB ASP 14 2.792 8.988 6.930 0.00 0.00 C -ATOM 203 HB2 ASP 14 2.022 9.565 7.442 0.00 0.00 H -ATOM 204 HB3 ASP 14 3.769 9.241 7.341 0.00 0.00 H +ATOM 203 HB2 ASP 14 2.030 9.575 7.422 0.00 0.00 H +ATOM 204 HB3 ASP 14 3.760 9.259 7.324 0.00 0.00 H ATOM 205 CG ASP 14 2.767 9.315 5.450 0.00 0.00 C ATOM 206 OD1 ASP 14 3.842 9.277 4.815 0.00 0.00 O ATOM 207 OD2 ASP 14 1.672 9.607 4.926 0.00 0.00 O diff --git a/test-amber-build/cyclic-peptide/5VAV/structure.prmtop b/test-amber-build/cyclic-peptide/5VAV/structure.prmtop index 14533f6..aadff5d 100644 --- a/test-amber-build/cyclic-peptide/5VAV/structure.prmtop +++ b/test-amber-build/cyclic-peptide/5VAV/structure.prmtop @@ -1,4 +1,4 @@ -%VERSION VERSION_STAMP = V0001.000 DATE = 05/12/23 15:31:12 +%VERSION VERSION_STAMP = V0001.000 DATE = 05/10/24 10:13:38 %FLAG TITLE %FORMAT(20a4) default_name diff --git a/test-amber-build/peptide-cap-only-backbone/6A5J/structure.prmtop.mod b/test-amber-build/peptide-cap-only-backbone/6A5J/structure.prmtop.mod deleted file mode 100644 index 15f9b1f..0000000 --- a/test-amber-build/peptide-cap-only-backbone/6A5J/structure.prmtop.mod +++ /dev/null @@ -1,1884 +0,0 @@ -%FLAG TITLE -%FORMAT(20a4) -default_name -%FLAG POINTERS -%FORMAT(10I8) - 401 10 288 112 361 144 618 458 0 0 - 1685 59 112 144 458 28 57 71 17 0 - 0 0 0 0 0 0 0 1 22 0 - 0 -%FLAG ATOM_NAME -%FORMAT(20a4) -H1 CH3 H2 H3 C O N H CA HA CB HB CG2 HG21HG22HG23CG1 HG12HG13CD1 -HD11HD12HD13C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD HD2 HD3 CE HE2 -HE3 NZ HZ1 HZ2 HZ3 C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD HD2 HD3 -CE HE2 HE3 NZ HZ1 HZ2 HZ3 C O N H CA HA CB HB CG2 HG21HG22HG23CG1 -HG12HG13CD1 HD11HD12HD13C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12 -HD13CD2 HD21HD22HD23C O N H CA HA CB HB2 HB3 OG HG C O N H -CA HA CB HB2 HB3 CG HG2 HG3 CD HD2 HD3 CE HE2 HE3 NZ HZ1 HZ2 HZ3 C O -N H CA HA CB HB CG2 HG21HG22HG23CG1 HG12HG13CD1 HD11HD12HD13C O N -H CA HA CB HB2 HB3 CG HG2 HG3 CD HD2 HD3 CE HE2 HE3 NZ HZ1 HZ2 HZ3 C -O N H CA HA CB HB2 HB3 CG HG2 HG3 CD HD2 HD3 CE HE2 HE3 NZ HZ1 HZ2 -HZ3 C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23 -C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23C -O N H CA HA CB HB2 HB3 CG HG2 HG3 CD HD2 HD3 CE HE2 HE3 NZ HZ1 HZ2 -HZ3 C O N H C H1 H2 H3 O H1 H2 O H1 H2 O H1 H2 O H1 -H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O -H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 -O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 -H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O -H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 -O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 -H2 -%FLAG CHARGE -%FORMAT(5E16.8) - 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