Re: [AMBER] Changing NMR restraint weights

From: David A Case <>
Date: Tue, 14 Jul 2015 11:48:29 -0400

On Tue, Jul 14, 2015, Oliver Grant wrote:

> The restraints are applied from Step 0 and onwards, whereas I want them to
> ramp up slowly from step 100,000 onwards.

There must be something wrong with your weight inputs, but I didn't see
it in the earlier email. See the attached file, where the REST weight is
ramped up over the first 6000 steps, and there are indeed no restraints
at step 0. See if you can figure out what is different in this run from
yours. If this doesn't help, please try to make a *short* example that
illustrates the problem.


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Received on Tue Jul 14 2015 - 09:00:04 PDT
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