[gmx-users] on md of protein-ligand complex

Dries Van Rompaey dries.vanrompaey at gmail.com
Tue Apr 12 07:46:29 CEST 2016


Take a look at acpype or FESetup. Those are automated tools that will do
the conversion to gromacs compatible files.
Dear All,

For a MD of a protein-ligand complex, I intend to use AMBER99SB-ILDN
protein force field for the protein part. If I use the antechamber (for
GAFF force field) to produce the ligand top file and gro file, can GROMCS
accept this kind of antechamber produced ligand files for MD?

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