gromacs ,energy minimization step
0
0
Entering edit mode
7.8 years ago
yuti018 • 0

gmx mdrun -deffnm nvt this command gives an following error Source code file: /home/dell-gib/softwares/gromacs-5.1.2/src/gromacs/mdlib/constr.cpp, line: 555

Fatal error:

step 0: Water molecule starting at atom 69515 can not be settled. Check for bad contacts and/or reduce the timestep if appropriate.

have tried editing minim.mdp file with multiple changes in value still no outcome was found...plz provide solution at earliest following changes were tried nstxout = 100 ; save coordinates every 1.0 ps nstvout = 100 ; save velocities every 1.0 ps nstenergy = 100 ; save energies every 1.0 ps nstlog = 100 ; update log file every 1.0 ps

software error • 2.9k views
ADD COMMENT

Login before adding your answer.

Traffic: 3873 users visited in the last hour
Help About
FAQ
Access RSS
API
Stats

Use of this site constitutes acceptance of our User Agreement and Privacy Policy.

Powered by the version 2.3.6