I can obviously just mask the rest of the atoms, but I am asking if it can be done with a logical operator in terminal. Thanks ..
> On Oct 26, 2015, at 4:18 PM, Mohammad Salem <mohammad.alaraby.gmail.com> wrote:
>
> Hi all,
>
> I have a topology file for a solvated complex and I want to strip off the solvent. The protein residues are those from 1-226, but I don’t know how to use negation in terminal. (I want to do something like !(:1-226) ).
>
> ante-MMPBSA.py -p prmtop -c complex.top -r receptor.top -l ligand.top -s !(:1-226)
>
> any easy workarounds?
>
> thanks
>
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Received on Mon Oct 26 2015 - 16:00:03 PDT
