ForceGen
Derives force constants from Gaussian QM for Gromacs MD
Please cite:
ForceGen: atomic covalent bond constant derivation for Gromacs. Nash A, Collier T, Birch HL, de Leeuw NH. Journal of Molecular Modeling (2018), (24)5. DOI: 10.1007/s00894-017-3530-6
Instruction video:
https://youtu.be/fQVXv8Ge_tg
This Java executable jar derives second order bond force constants for bond stretch and bond angle from quantum mechanical Gaussian calculations. The calculations are compatible with the Amber force field family or any force field derived from...