[gmx-users] calculating the water mol
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
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.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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