[AMBER] Coordinate resetting cannot be accomplished -reg

From: R A Jeyaram 16PHD0482 <ra.jeyaram2016.vitstudent.ac.in>
Date: Wed, 23 Sep 2020 16:08:09 +0530

Dear Amber Users,

         I am doing MD simulation on the protein-ligand complex system.
During the heating stage 2, I got an error: vlimit exceeded for step
 28155; vmax = 147.3455

     Coordinate resetting cannot be accomplished, deviation is too large
     iter_cnt, my_bond_idx, i and j are : 4 2801 5764 5774

The simulation details are given below:
                      Number of protein atoms: 5753 (385 residues)
                      Number of ligand atoms: 41 (1 residue)
                      Number of Counter ions: 7
                      TIP3P box size : 10 angstroms

heating stage 2
  cut=8.0, ntb=2, ntp=1, taup=1.0,
  ntpr=500, ntwx=500,
  ntt=3, gamma_ln=2.0,
  temp0=300.0, ig=-1,
  ntr=1, restraintmask=':1-393',

Herewith I am attaching the input and output file of the heating stage 2.
Help me to solve the issue.

Thanks and Regards
R. A. Jeyaram
Vellore Institute of Technology
Tamil Nadu, India.

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Received on Wed Sep 23 2020 - 04:00:02 PDT
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