i have conformed my system well,then i used the l-bfgs to minimize it for 5000 steps,but it stopped at 245th steps,for system han no change,then ,i used steep but no used,it show
"Too many LINCS warnings (10997) - aborting to avoid logfile runaway.
This normally happens when your system is not sufficiently equilibrated,or if you are changing lambda too fast in free energy simulations.
If you know what you are doing you can adjust the lincs warning threshold
in your mdp file, but normally it is better to fix the problem.
---------------------
This normally happens when your system is not sufficiently equilibrated,or if you are changing lambda too fast in free energy simulations.
If you know what you are doing you can adjust the lincs warning threshold
in your mdp file, but normally it is better to fix the problem.
---------------------
i want to know what the real equilibration,do the l-bfgs and steep not?
also ,when use MD it show the top and the gro's coordinate not match?why? my gro was correct under other mdp in grompp!
could anyone help me ?
thanks a lot!
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