Re: [AMBER] Problem in distance restraint

From: David A Case <>
Date: Fri, 4 May 2018 13:47:07 -0400

On Fri, May 04, 2018, Kshatresh Dutta Dubey wrote:
> I need to apply a distance restraint between atoms 169 and 256. Therefore,
> I am using MD input as below but I am not getting any restraint in output.

It looks like you *are* getting restraints in the output:

> NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000

If you distance between the two atoms is between r2 and r3, then the
restraint energy is zero, consistent with what it reported above.

If you set LISTIN=POUT in your intput, you will get helpful debugging
information about your restraint. See if that helps.


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Received on Fri May 04 2018 - 11:00:02 PDT
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