From: M. A (matabay2010_at_gmail.com)
Date: Sun Nov 10 2019 - 03:50:49 CST
Dear All,
I want to execute QM/MM simulation through QwikMD plugin of VMD. For the
first step, I tried to do NAMD-QM/MM TUTORIAL. First MD and equilibration
were done completely but at the QM/MM part, the minimization step was done
completely but at the annealing part I faced this error:
ERROR: Atom 2575 velocity is 3.75515e+10 -2.86311e+09 9.02613e+09 (limit is
24000, atom 333 of 672 on patch 37 pe 0)
ERROR: Atom 69449 velocity is -2.36584e+09 1.80383e+08 -5.68667e+08 (limit
is 24000, atom 628 of 672 on patch 37 pe 0)
ERROR: Atoms moving too fast; simulation has become unstable (2 atoms on
patch 37 pe 0).
for knowing whether my files have a problem or not even I used ready
minimization output files of the tutorial, but again I faced this error.
I would like to know if anyone knows how to solve this problem?
Could this error be because of my MOPAC file and its installing process?
best regards
Maryam
-- Maryam Atabay Nano Computational Chemistry. Ph.D. Department of Physics, Sharif University of Technology
This archive was generated by hypermail 2.1.6 : Tue Dec 31 2019 - 23:21:00 CST