On Tue, Oct 27, 2015 at 1:04 PM, Carlos Simmerling <
carlos.simmerling.gmail.com> wrote:
> I think jason made a good point, but I expect that allowing the refc to
> change for each run is more likely what's going on here. check that first
> before doing NVT.
>
Ah, I read the OP has using the exact same restraint file. If that's not
the case (but you are *updating* the restraint file each time), then this
will certainly cause the effect you're seeing.
That's also more consistent with the observations (i.e., that the total
energy drops, which would happen if the restraint energy dropped to 0 if
you always set -ref and -c to the same files).
I agree with Carlos -- updating refc will *definitely* be a more noticeable
effect than the restraint coordinate scaling.
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Tue Oct 27 2015 - 10:30:07 PDT
