[gmx-users] Lennard-Jones potential not matching with published data

ibrahim khalil ibrahim.khalil.chem at gmail.com
Wed Jul 23 20:40:16 CEST 2014

Dear gromacs users, i know this is not a good question to post here but i
am trying to reproduce some published data where the Lennard-Jones
potential is plotted with respect to time.

In my simulation, my results are about half (not exactly half but around
half) of the published data. I am stuck here for like a month and cannot
find my mistakes.

Can anyone help me where to look for my mistake? I am using a modified
oplsaa forcefield.

Should i check my forcefield parameters? Or my mdp parameters?

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