[gmx-users] calculating the water mol

Justin Lemkul jalemkul at vt.edu
Mon Oct 15 18:04:14 CEST 2012

On 10/15/12 10:12 AM, Rajiv Gandhi wrote:
> Dear Gromacs.
> In experimental it says that the number of water molecule present in dimer
> interface could be varied upon time of ligation process. I want to
> calculate the number of water molecules in the protein dimer interface
> during the simulation. Could advice me how it can be done?  Thanks in
> advance.

g_select can likely do this.  Others have attempted similar tasks in the past; 
check the archive for tips and the lengthy help documentation provided with 
g_select -select 'help all'



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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