ForceGen

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 the second order tensor of the Hessian from molecular fragments. The output has been made compatible with the Gromacs topology format.

Examples of use include the derivation of bond force constants and equilibrium values for:
-bonded metals in protein active sites
-modified amino acids
-small molecules/drug molecules

A zip of examples files can be found by following the "Browse All Files" link.

Written by Dr Anthony Nash (Oxford)
Supported by Dr Thomas Collier, Prof Helen Birch &