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 - 05:30:04 PDT
