[gmx-users] -vsite and protein-ligand simulations

Alec Zander alec.zander at gmail.com
Fri Dec 20 14:15:08 CET 2013


I'm pretty new to Gromacs. I'm running Gromacs 4.6.5 and I've been trying
out the -vsite aromatics on my protein to achieve a 4fs timestep, and I am
happy with the results. Can -vsite also be used for ligands in a ligand +
protein simulation? Would this introduce any problems with ligand behavior
differing from its parameterization?

PhD student

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