Every time in the NVT equilibration of the protein in the MD simulation using Gromacs, we are getting a termination on the run with an error stating segmentation fault (core dumped). The nvt.mdp file along with the picture of the termination alart snapshot is attached as follows . What is the solution and what probable parameters need to be altered to overcome this?
Qingwei Gao
I think there is no problem with your mdp file. It usually means that your initial configuration is not suitable.
0 votes
0 thanks
Christian Jorgensen
Please check your configuration, visualise your setup and check there are no fatal overlaps. Also, make sure you minimize your system for long enough before attempting NVT/NPT dynamics.
0 votes
0 thanks
- Badges
- Science topic
More Sai Manohar's questions See All
Similar questions and discussions