Re: [AMBER] NMR restraints

From: David A Case <>
Date: Mon, 2 Nov 2020 07:19:40 -0500

On Sun, Nov 01, 2020, Debarati DasGupta wrote:

>I am *not* understanding why is that when I used the TI masks and setting
>up icfe=1 with softcore potentials the NMR restraint energies all were
>zero in all steps of my minimization.

>Any suggestions as to how to troubleshoot this.

Did you try with TI but without softcore? Again, you just need to do a
single step to see what is happening. Are you constraints between
soft-core and non-soft-core atoms? Have you run the cpu version of
pmemd, rather than GPU. Have you re-ordered the restraints in the
DISANG file to see if what is printed depends on that. etc, etc.

I think you are experienced enough by now to do a lot of debugging on
your own. Remember that the goal is to find the minimal difference
between a run that seems to be doing what you want, and one that does


AMBER mailing list
Received on Mon Nov 02 2020 - 04:30:02 PST
Custom Search