On Wed, Oct 19, 2016, Prayagraj Fandilolu wrote:
> > > LL, I and J are : 0 2 38 117 118 Note: This is
> > > usually a symptom of some deeper problem with the energetics of the
> > > system.*
Look at what is going on around atoms 117 and 118. Sometimes you need to
carry out initial minimization with SHAKE turned off, e.g. if you have some
bad problems with the initial structure. (Use the "checkstructure" command in
cpptraj to search for such problems.)
...dac
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Received on Wed Oct 19 2016 - 05:30:03 PDT
