Dear all,
I am using "ZAFF" for my system, and in the "center ID 6", there is a
"LOOP" command in the "ZAFF.prep" which creates a bond between the two
hydrogen of the water ("WT1") attached to the "ZN6". Because of this, I
should use "noshakemask" for this "WT1" residue, but my question is, how
can I avoid using 1 fs timestep because of this noshakemask, and also do I
need to change "jfastw" for this change? "jfastw" uses 'WAT' as residue
name to find the waters, and this residue is called "WT1", but the atom
names (O, H1, H2) are the same.
Or if I should use 1 fs timestep, why should I use SHAKE on hydrogens?
Best
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06/17/19,
6:07:14 PM
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Received on Mon Jun 17 2019 - 09:30:02 PDT
