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

[Justin A. Lemkul]

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

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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