On 7/8/13 7:50 AM, Shima Arasteh wrote:
Thanks for your earlier suggestions.
I used the command
g_select -s npt_6.gro -f md_0_1.trr -select 'resname SOL and within 0.1 of
(36.0, 36.0, 63.0)' -seltype res_com -selrpos res_com -os
to find water molecule around a specified coordinate. But I get this error:
Input error or input inconsistency:
selection(s) could not be parsed
Would you please help me with this command? I have not yet tried g_select
command.
g_select -select 'help all' provides a huge amount of information. Have you
tried passing a .tpr file to -s instead? Are your units right? It would seem
your box is very big.
-Justin
--
==================================================
Justin A. Lemkul, Ph.D.
Postdoctoral Associate
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalem...@outerbanks.umaryland.edu | (410) 706-7441
==================================================
--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
* Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
