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Releases: ss0832/BiasPotPy

v1.2

13 Jan 06:39
45995f5
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  • Fix typos and bugs
  • Add new functions (optimization.py, relaxed_scan.py, conformation_search.py)

v1.1

11 Jan 08:01
a6646ad
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  • fix bugs
  • improvement of calculation speed for bias potential (-rp, -rpv2, -kpv2, -kav2, -kdav2, etc.)
  • Modified method of generating model Hesse matrices (improved performance of structural optimization for >100 atoms) (approx_hessian.py)

v1.0.1

30 Dec 02:59
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Fix a small bug

v1.0-stable

29 Dec 05:01
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I will officially release this code as a stable version.
This program is an optimizer to apply artificial potentials that cannot be achieved with the basic features of various quantum chemical simulation software (Gaussian Turbomole, etc.). You can mainly use this software to create an initial structure to calculate the transition state structure.