[gmx-users] User defined potentials with implicit solvent

John Stoppelman jstoppelman at comcast.net
Tue Mar 7 16:14:17 CET 2017

Hello all,

I am currently testing an oligomer using implicit solvent. The system I am
looking at was developed with custom parameters that were added to the
CHARMM forcefield in GROMACS. I am attempting to increase the vdw
interactions between the Carbon atoms in the backbone of the molecule,
because I have reason to believe that these are too weak. I was trying to do
so by following the instructions in this file:
http://www.gromacs.org/@api/deki/files/94/=gromacs_nb.pdf However, I have
realized that user defined potentials are not allowed in implicit solvent.
Does anyone know of any way for me to accomplish the same purpose of
increasing the interactions between select atoms in the implicit solvent

Thanks, John 


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