On Wed, May 16, 2012 at 10:57 PM, DEBOSTUTI GHOSHDASTIDAR <
debostutighosh.gmail.com> wrote:
> Hi
>
> 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. I ran a single
> molecule of the ionic liquid in a water box and there was no problem . Im
> running other systems with the same dna molecule with different ionic
> liquids...and they are running fine...the output file is not mentioning any
> error...what should I do?
>
> Debostuti
>
>
>
--
Debostuti Ghosh Dastidar
PhD Scholar
Computational Biophysics Lab
Department of Biotechnology
Indian Institute of Technology Madras
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Received on Wed May 16 2012 - 11:00:03 PDT
