On Wed, May 16, 2012, DEBOSTUTI GHOSHDASTIDAR wrote:
> >
> > I am trying to equilibrate a system of DNA in Ionic liquids using
> > Amber11/ff99bsc0. I have done several steps of heating and cooling,
> > followed by stepwise heating in NVT. However the moment I start running NPT
> > the system 's energy falls drastically and the run stops.
Well, be sure to do the usual: set nstlim=50 or so and ntpr=1. Check the
density and how it changes. Make sure that taup is large. Does the "run
stop" with any messages at all? (I think you are saying "no", but your
message was not very clear on this point.)
....dac
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Received on Wed May 16 2012 - 18:30:02 PDT
