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

From: David A Case <>
Date: Sat, 23 Jul 2016 16:22:44 -0600

On Sat, Jul 23, 2016, Wes Smith wrote:

> Right. Setting rk2 and rk3 to 0 behaved as expected, but I am trying to get
> the restraints to release gradually instead of removing them suddenly. I
> was under the impression that the 'value1' and 'value2' flags in the &wt
> namelist with 'type=REST' could be used to accomplish this, but they seem
> to be getting ignored.

This does sound incorrect. Can you construct a really simple test case that
illustrates the problem?

(Apologies if I misinterpreted your earlier post).


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Received on Sat Jul 23 2016 - 15:30:03 PDT
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