ForceGen
Derives force constants from Gaussian QM for Gromacs MD
...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 &