[gmx-users] Re: different sets of fudgeQQ and fudgeLJ

Yun Shi yunshi09 at gmail.com
Mon Sep 19 06:44:58 CEST 2011

Hi Mark and Justin,

I think I should be more specific here. So i.e., I want to study the
interaction between a protein receptor and a carbohydrate ligand with MD
simulation, and I plan to use ff99sb for protein while glycam06 for

Since the two force fields are parameterized using different scaling
factors, I should use different fudge values, although these values will not
DIRECTLY affect inter-molecular interactions.

So how to set this up, if it is possible, within .top file and .itp files?

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