On Mon, Sep 12, 2011 at 7:00 AM, Shruti Koulgi <koulgi.shruti.gmail.com>wrote:
> How do we mention the list of "QM atoms" in the input file?
> We use "*qmmask*" variable for specifying the *residues* and "*iqmatoms*"
> for specifying the atoms.
> What is the format to write the "*iqmatoms*" in the input file.
>
It's just the list of atoms separated by commas:
iqmatoms=1,2,3,4,5,10,
selects atoms 1, 2, 3, 4, 5, and 10.
HTH,
Jason
>
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--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Mon Sep 12 2011 - 06:30:03 PDT
