[gmx-users] trjconv to process multiple types of molecules
Mark.Abraham at anu.edu.au
Thu Oct 8 00:41:51 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!
> Group 0 ( System) has 14260 elements
> Group 1 ( MOL) has 2640 elements
> Group 2 ( SOL) has 11580 elements
> Group 3 ( ION) has 40 elements
Use make_ndx to create a non-SOL group, and supply the resulting index
file to trjconv.
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