Hi Shruti,
You can/should use qmmask for specifying both residues and atoms.
It works just like other 'mask' specifications in AMBER, see e.g. Appendix C
in the AMBER 11 manual.
Example selecting only the side chains of some specific residues:
qmmask='( :78,82,207,211,215 & !.N,HN,CA,HA,C,O )'
--Marc
On 12 September 2011 12:00, 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.
>
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Received on Mon Sep 12 2011 - 05:30:04 PDT
