Re: [AMBER] Backbone position restraints as a group

From: David A Case <>
Date: Thu, 6 Dec 2018 09:12:04 -0500

On Wed, Dec 05, 2018, lorenaz wrote:
>If I understand correctly, I cannot use group and restraintmask at the
>same time. If that is true, how can I define protein TM region backbone
>as a group?

Just checking: have you studied section 19.3 of the Reference Manual
("GROUP specification")? There are quite a few examples there. Let us
know if this doesn't help, preferably showing what you tried and what
the result was.

[Overall, you are correct: you can only have a single restraintmask and
accompanying restraint_wt. If you want multiple groups with different
restraint weights, you have to use the older GROUP specifications. I
don't know if I can induce any developer to work on this or not.]


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Received on Thu Dec 06 2018 - 06:30:03 PST
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