Re: [AMBER] NMR restraints not responding to 'value' flags in AMBER16 (pmemd.cuda)

From: David A Case <>
Date: Tue, 26 Jul 2016 14:40:52 -0600

On Tue, Jul 26, 2016, Wes Smith wrote:
> I can verify that setting both value1=0 and value2=0 makes a significant
> change. However,
> if I set value1=1 and value2=0, there is no longer a significant change.
> You can verify this in the output files I am sending.
> -> (original)
> -> gcg.dip.o (scales restraints using value1=1 and value2=0)
> -> gcg.dip.o.noREST (turn off restraints using value1=0 and value2=0)
> you can see that in the 'noREST' output file the 'RESTRAINT' term on the
> energies is significantly lower than in the .save file, however, when
> value=1 and value2=0, there is no significant change (e.g. 'RESTRAINT' term
> differs only in the last one or two digits)

I think this is what one expects, since you are only running a few steps.
Change istep2 to 10 or 20 (instead of a very large value). This should
change the restraint values by a much larger amount.


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Received on Tue Jul 26 2016 - 14:00:03 PDT
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