Dear AMBER developers,
Hello! 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 listed 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.
Thank you very much and looking forward to your reply.
Dr. Huan He, Prof. Yi Liu
College of Chemistry and Molecular Science, Wuhan University
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Received on Wed Apr 11 2018 - 04:30:02 PDT
