[gmx-users] Error in NPT simulation
nagasree.garapati at mail.wvu.edu
Tue May 29 21:11:13 CEST 2018
I am getting following error while running NPT simulation.
I did energy minimization and NVT simulations, which ran successfully but when I proceed to NPT simulation, I am getting below error.
Step 142, time 0.284 (ps) LINCS WARNING
relative constraint deviation after LINCS:
rms -nan, max 0.003869 (between atoms 33 and 76)
bonds that rotated more than 30 degrees:
atom 1 atom 2 angle previous, current, constraint length
Segmentation fault (core dumped)
Not sure, what could be the reason for error.
Any thoughts ?
Research Assistant Professor
Dept of Chemical and Biomedical Engineering
West Virginia University
PO Box 6102
Morgantown, WV 26506-6102
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