[gmx-users] gromacs lincs warning: relative constraint deviation after lincs

rajat punia rjtpunia at gmail.com
Sat Sep 7 07:39:10 CEST 2019

Hi, I am trying to run multiple (1000) md simulations using a shell script.
Some of the simulations (say simulation no. 56) shows error " lincs
warning:  relative constraint deviation after lincs" and get paused there.
In that case, i have to manually abort that particular simulation (using
Ctrl+C) and then subsequent simulation starts.
What i want is, the simulation that shows this error get aborted
automatically and further simulations continues. What changes can i do in
the script file for this?
Your suggestions would be highly appreciated.
NOTE: I don't want to resolve this error. I just want the simulation which
shows this error get automatically aborted.

*Rajat Punia*
*PhD Chemical Engineering*
*IIT Delhi*

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