[gmx-users] Protein-Ligand complex Implicit simulation

sunita gupta sunita.bio at gmail.com
Mon May 18 21:35:45 CEST 2015

Hello Everyone,

I am trying to do protein-ligand complex simulation with implicit solvent
parameters using gromacs. As, ligand parameters are not present in
gbsa.itp, I added all the possible atomtypes and their van der wall radii
from gaff ff and  also managed to get get the HCT paremeters. Still its
giving errors....Anyone please suggest me how to proceed further.

Thanks in Advance

Senior Research Fellow
Bioinformatics Centre
Jawaharlal Nehru University
New Delhi- 110067
Email- sunita.bio at gmail.com

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