On Thu, Apr 20, 2017, Samaneh Ghassabi Kondalaji wrote:
> 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.
I am confused here: if you are using igb=6, the concepts of a "internal" and
"external" dielectric don't come into play. Any values you tried to enter
there would be ignored.
....dac
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Received on Fri Apr 21 2017 - 05:30:03 PDT
