Dear All
I am performing a simulation that requires the change of internal
dielectric constant and of course the non-default values of intdiel are not
supported in pmemd. I was wondering if anyone has found a way around it?
Has there been a bugfix recently that fixes this? Is it possible to use the
dielct value of matching the desired intdiel but use a different extdiel or
the dielct parameter will override the extdiel? I am using pmemd and igb=6
to simulate a very large system in the gas phase and I am not going to be
able to use sander for my purpose.
Best Regards,
Sam
--
*Samaneh ghassabi kondalaji*
*PhD student in Chemistry*
*555 CRL, Chemistry department*
*West Virginia University *
*Morgantown, USA*
*E-mail: **saghassabikondalaji.mix.wvu.edu*
<saghassabikondalaji.mix.wvu.edu>
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Received on Thu Apr 20 2017 - 11:30:03 PDT
