On Fri, Mar 16, 2018, Nikolay N. Kuzmich wrote:
>
> restraintmask='.P,OP1,OP2,O5',C5',H5',H5'',C4',H4',O4',C1',H1',C3',H3',C2',H2',H2'',O3'',HOP3,OP3',
You need double quotes (") at the very beginning and very end of the
restraintmask, e.g. restraintmask=".P,O5',H5'", (shortened version).
....dac
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Received on Sat Mar 17 2018 - 06:30:02 PDT
