[gmx-users] intermolecular H bond selection
muxiaojia2010 at gmail.com
Sun May 20 23:39:35 CEST 2012
Thanks for prompt answering but I may need to clarify my question and sorry
for the understanding,
For example, I have dipeptides like Ala-Ala, how to ask g_hbond only
calculate the h bonds between Ala on different dipeptides instead of
counting all the possible h bonds between Ala(intermolecularly and
Thanks very much!
On Fri, May 18, 2012 at 7:57 PM, Justin A. Lemkul <jalemkul at vt.edu> wrote:
> 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
>> previous , how to calculation the intermolecular h-bonds between two
>> I saw someone mentioned using a second tpr file, but how to do it
>> 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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