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

TJ Piggot t.piggot at bristol.ac.uk
Thu Oct 8 00:35:28 CEST 2009


You need to use make_ndx to merge the MOL and ION into a new index group 
and then use that group in trjconv



--On 07 October 2009 15:32 -0700 Yan Gao <y1gao at ucsd.edu> 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!
> 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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TJ Piggot
t.piggot at bristol.ac.uk
University of Bristol, UK.

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