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

[Yun Shi]

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
carbohydrate.

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?

Thanks,
Yun
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20110918/27f23d4d/attachment.html>