Question: gromacs ,energy minimization step
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gravatar for yuti018
3.4 years ago by
yuti0180
yuti0180 wrote:

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 • 1.7k views
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