[gmx-users] trjconv to process multiple types of molecules

Justin A. Lemkul jalemkul at vt.edu
Thu Oct 8 00:38:42 CEST 2009



Yan Gao wrote:
> Hi There,
> 
> I have a problem using trjconv to get the trajectory.
> I have three types of molecules: MOL, ION, SOL
> and I want to convert only 2 types of them, how ever trjconv seems only 
> accept one input.
> I want to keep only MOL and ION, and avoid the large amount of SOL, 
> which will reduce the analysis a lot.
> 
> Any suggestions will be appreciated!
> 

Create an index group that contains the species you want.

-Justin

> Group     0 (      System) has 14260 elements
> Group     1 (         MOL) has  2640 elements
> Group     2 (         SOL) has 11580 elements
> Group     3 (         ION) has    40 elements
> 
> Warm regards,
> Stone
> _______________________________________________
> gmx-users mailing list    gmx-users at gromacs.org
> http://lists.gromacs.org/mailman/listinfo/gmx-users
> Please search the archive at http://www.gromacs.org/search before posting!
> Please don't post (un)subscribe requests to the list. Use the www 
> interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php
> 

-- 
========================================

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

========================================



More information about the gromacs.org_gmx-users mailing list