On Tue, May 07, 2013, Deák Robert wrote:
test on changing masses.
>
> With ntx=1, irest=0 there is no problem. So, I think there is something
> wrong with ntx=5 and 7 when the masses are changed.
> So this might be a bug?
Is the restart file from the original masses? Or if you equilibrate with
irest=0 (with new masses) and then switch to ntx=5 does the same thing happen?
This sounds like a problem you'll have to debug yourself, certainly to the
extent of trying to isolate the problem: does it depend on having ntp=1?
does it depend on having ntt=3?,, etc.
...dac
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Received on Tue May 07 2013 - 16:00:03 PDT
