SV: SV: [gmx-users] g_saltbr
Mark.Abraham at anu.edu.au
Wed Dec 2 01:04:27 CET 2009
Sarah Witzke wrote:
>> Then I run the command again with -sep to get the individual graphs of each
>> interaction. This is unfortunately a rather tedious exercise since very many
>> files are generated for all sort of charged interactions (DMPC-DMPC,
>> smallmolecule-smallmolecule, counterion-counterion, and pairs thereof), and
>> then I have to select the wanted ones by looking through plus-min.xvg. I
>> guess I could make some sort of script to make it easier, but I just want to
>> check if there is absolutely no way to include an .ndx file or only choose
>> plus-min interactions?
> Per the documentation, the only options that can be passed to g_saltbr are -s
> and -f, so no, you cannot use any index groups.
> I thought so :-(
The third mode of tpbconv (make a non-functional .tpr with a subset of
the atoms) might be useful here.
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