[gmx-users] develop parameters for small molecules
fantasticqhl at gmail.com
Tue Jan 31 11:28:29 CET 2012
Dear GMX users,
We want to develop the ff parameters for some small molecules in consistent
with gromos 53a6, and I know that PRODRG can do it, but it is not accurate
enough. So we want to do some QM calculations to validate it. However, how
can I derive these parameters for bonds and dihedrals from QM calculations,
and also the partial charge. In Amber, antechamber can do it, so is there
also such a tool for gromacs? Any suggestion will be appreciated.
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