Re: [AMBER] Backbone position restraints as a group

From: lorenaz <>
Date: Thu, 06 Dec 2018 22:33:07 +0800

   Dear David,

   It definitely helped! My equilibration now seems to be running without
   errors. I have to admit I did not search the manual thoroughly the first
   time I looked, so thank you for the instructions.


   Sent from my Redmi 3S

   On David A Case <>, 6 Dec 2018 10:12 p.m. wrote:

     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 - 07:00:03 PST
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