Jack Shultz wrote:
I guess it can be done with sed but is there another way using one of
the Gromacs apps?
Use trjconv, with a special index group that defines all non-solvent atoms (or
whatever subset you want to save). You can also do this ahead of time by
setting the appropriate xtc_grps in the .mdp file.
-Justin
On Tue, Nov 10, 2009 at 12:48 PM, Jack Shultz
<[email protected]> wrote:
Hi Guys,
I was wondering if there is any way to remove the solvent from your
final trajectory results in mdrun?
--
Jack
http://drugdiscoveryathome.com
http://hydrogenathome.org
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
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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