[gmx-users] eordering of water molecules with Na+ ions coordinates in xtc file

chris.neale at utoronto.ca chris.neale at utoronto.ca
Mon Jan 3 18:49:25 CET 2011

It seems like Tsjerk has a better solution. It appears that you need  
only to have an index group in which the atoms are ordered in the  
output order that you desire. Therefore, if you wanted to reverse the  
order of the first 3 atoms, you would create an index file like this:

[ my_group ]
3 2 1

Just create something like that for your group. Looks like Tsjerk has  
even showed you how to create the index file that you want.

You would use this with the regular version of trjconv.

I didn't know that this was possible.

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