SV: SV: [gmx-users] g_saltbr

[Mark Abraham]

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.

Mark