[gmx-users] intermolecular H bond selection

Justin A. Lemkul jalemkul at vt.edu
Sat May 19 02:57:53 CEST 2012

On 5/18/12 7:22 PM, mu xiaojia wrote:
> Hi gmx-users,
> I have a question might be explained before but I cannot understand from the
> previous , how to calculation the intermolecular h-bonds between two molecules?
> I saw someone mentioned using a second tpr file, but how to do it specifically?
> Thanks very much!

g_hbond asks for two index groups to be selected.  Assign each molecule to an 
index group and select them when prompted.



Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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