Thank you for your reply, but it still does not work after I tried to add an atom in second group, and add LISTIN=POUT in mdin file. The error is still the same. Is their any other suggestions?
> -----原始邮件-----
> 发件人: "David A Case" <david.case.rutgers.edu>
> 发送时间: 2018-04-11 20:28:37 (星期三)
> 收件人: "AMBER Mailing List" <amber.ambermd.org>
> 抄送:
> 主题: Re: [AMBER] Problem in disance restraints for atom groups
>
> On Wed, Apr 11, 2018, Huan He wrote:
>
> > Hello! I am a user a AMBER14. I get lisenced from you in 2015-11-30
> > by rebecca_tao of tri-ibiotech. I am quite sorry for bother
> > you. But I found a problem when using nmropt rescently. It is
> > said in page 445 of Amber15 Refence Manual that "If any of IAT(n)
> > are < 0, then a corresponding group of atoms is defined below,
> > and the coordinate- averaged position of this group will be
> > used in place of atom IAT(n)". But when it does not work when I
> > tried to restrain the average coordinate of a group of atoms. It
> > reported "Too many atom ranges need to be stored for center-of-mass
> > distancerestraints. MAXGRP = 3. This needs to be increased".The main
> > input and output file are attached bellow. How could I solve this
> > problem? As we are suggested by a reviewer to do this kind of work,
> > we are very urgent to solve the problem.
>
> Your second "group" contains only a single atom. See if it helps to
> make iat positive there, and just point to the atom in the "regular"
> way.
>
> It often helps to specify LISTIN=POUT in your mdin file: this gives a
> lot of additional information about how the restraints are being
> evaluated.
>
> ...good luck....dac
>
>
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Received on Wed Apr 11 2018 - 07:00:02 PDT
