[gmx-users] LINCS WARNING
phanvy120690 at gmail.com
Tue Oct 6 09:26:28 CEST 2015
Dear all gromacs Users!
I want to run a simulation with the system protein-ligand (I have several
With EM, nvt, npt step I put position restraint for the ligands and all
thing was fine. After that, I run production simulation without position
restraint of ligands. I saw the ligand move out of the initial position and
simulation was stopped.
Did the LINCS warning happen because this system is not stable ?
How can I keep the continuous running simulation without the LINCS
warnings? I want the ligands are free to move and find their binding sites.
This is the warnings:
Too many LINCS warnings (1000)
If you know what you are doing you can adjust the lincs warning threshold
in your mdp file
or set the environment variable GMX_MAXCONSTRWARN to -1,
but normally it is better to fix the problem
Thank you so much for any suggestions
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