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

From: David A Case <>
Date: Mon, 25 Jul 2016 20:13:47 -0600

On Mon, Jul 25, 2016, Wes Smith wrote:

> We have finished running the Ca2+ test case using pmemd.mpi and sander.mpi.
> Both are showing the same behavior. E.g. the value1 and value2 flags seem
> to have no effect, but directly setting rk1 and rk2 works appropriately.

Try this: go to $AMBERHOME/test/rdc, and edit the "Run.dip" file
to add this line:

 &wt type='REST', istep1=0, istep2=15000, value1=0.0, value2=1.0, /

right before the type='END'

Then run the "Run.dip" script. The weight changes will be modified from
the original. Change "value1" above to 1.0, and see the change.

Check the "WEIGHT CHANGE" section of your output files: make sure there is a
line with REST. See if you can find some sort of difference between this test
case and your example.


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Received on Mon Jul 25 2016 - 19:30:03 PDT
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