[gmx-users] hydrogen hydrogen interaction
Peter C. Lai
pcl at uab.edu
Thu Mar 15 03:25:13 CET 2012
This depends on your forcefield.
Look in ffnonbonded.itp for your forcefield to see if the hydrogens have
nonzero terms. Also make sure your hydrogens have charges assigned to them
in your topology if you want electrostatic interactions to be calculated.
On 2012-03-14 09:20:28PM -0500, bo.shuang wrote:
> Hi, all,
> Does hydrogen hydrogen non-bond interactions be calculated in the
> simulation? It looks to me this kind of non-bond interaction is ignored. If
> not, is there a way to let it count h-h interaction? Thank you!
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Peter C. Lai | University of Alabama-Birmingham
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