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
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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