[gmx-users] ignore H-bond

Justin A. Lemkul jalemkul at vt.edu
Thu Jul 28 19:31:15 CEST 2011

Saeid Akbarshahi wrote:
> Deer users.
> I want to ignore the hydrogen bonds in water.

In analysis, or during MD?

> My system consists of ions and water molecules.
> Is there any way ignore hydrogen bonding of water ?

Depends on the answer to the question above.  During MD, no.  During analysis 
with g_hbond, you can analyze whichever hydrogen bonds you want.



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


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