input64.inp

old
!Input file - this is a fixed format file, edit with caution!

BASIC INFO
'input_coords/64_PBE.xyz' ! input filename - either a centroid .xyz or a full bead configuration
'test64mol'    ! run name - this will be appended to all the output files
1					 ! Number of beads 
1000      		 ! number of steps to equilibrate		 
200000	            	 ! number of steps to run
.5                  	 ! timestep (delt) (fs)

OUTPUT OPTIONS 
.f.                      ! centroid coordinates
.f.                      ! centroid momenta
.f.                      ! dipoles
.f.                      ! polarization dipoles
.f.                      ! total dipole
.f.                      ! coordinates for all images
.f.                      ! dipoles for all images
.f.                      ! box size running average
.f.                      ! Temp/Press (.t. = to file, .f. = to terminal)
.t.                      ! avg. radius of gyration (in Temp/Press file)
.f.                      ! output dielectric constant (running average in Temp/Press file)
.f.                      ! write out charges in seperate file?
.t.                      ! write final configuration of all beads to seperate file?
20					     ! Total dipole output frequency 
1				 		 ! Temp/Press output frequency
2000					 ! all images output frequency 
10       				 ! Output frequency for everything else

MD OPTIONS 
6                    ! Model: 2=ttm21f 3=ttm3f 4= qspcfw 5=spcf 6=SIESTA
'siesta','64h2o', 1 			    ! sys_label for SIESTA runs, # SIESTA processors 
6.1d0 5d0 1.d-6           ! realspace cutoff (Ang), start of VdW force switch (Ang) (TTM3F only), eps for aewald
15  0.7  1.d-6 .f.  .f. ! params for dipole iterative procedure: Max iterations, pol factor, accuracy, guess initial?, debug output
.t.					 	! generate initial velocities? 
.t.    			 		! Global thermostat? t/f
.f.      				! Thermostat non-centroid modes ? 
.f.			 			! Thermostat centroid mode ?
'Nose-Hoover'     			! type of bead thermostat - 'Nose-Hoover', 'Langevin' or 'none'
.5			 			! tau for global thermostat (ps)
.1			 			! tau for centroid thermostat (ps)
2			   ! global Nose-Hoover chain length
2			   ! bead Nose-Hoover chain length
300	     ! temperature (Kelvin)
.f.			 ! Berendson barostat ?
.2       ! tau for barostat (ps)
1		     ! reference pressure (bar) 
.f.			 ! pressure coupling during equilibration only?

MORE RUN OPTIONS
9000			 ! frequency (inverse cm) to set NMs to ( or enter 0 for none/RPMD)
full		 ! type of PIMD run - "full", "contracted", "monomerPIMD"
5			 ! ratio of slow timestep / fast timestep for contraction scheme
15.994		 ! mass of Oxygen (au)
1.008		 ! mass of Hyrdrogen
.false.      ! restart? (append to previous files)