On Thu, Sep 01, 2016, MOHD HOMAIDUR RAHMAN wrote:
> set WAT.1 name "SPC"
Be careful when renaming the WAT residue: Amber uses these names to identify
which residues are water, in order to properly implement SETTLE (instead of
SHAKE) to keep the water model rigid. A residue named "SPC" will probably not
be correctly identified (you can check by looking for the number of rigid
waters in the mdout file.)
....dac
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Received on Thu Sep 01 2016 - 05:00:02 PDT
