On Mon, May 30, 2011, Bernhard Poll wrote:
>
> I just wanted to do some mmpbsa/gbsa calculations with different dielectric
> constants. So I added the dielc= command in the &cntrl section of my input
Did you read the description of this variable that says: "Please note this
is NOT related to the dielectric constants for generalized Born simulations"?
We should add that it is NOT related to the dielectric constant for PB
simulations either. I'll update the manual to make the warnings more
explicit.
> So do I really have to re-run everything or do I only
> have to change the dielectric constant in the mmpbsa/gbsa sections?
You do need to re-run your simulations with the correct dielectric
parameters, then run the mm-pbsa analysis on those new trajectories. As you
have found, changing the dielc value just messes everything up.
....dac
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Received on Mon May 30 2011 - 06:30:02 PDT
