[gmx-users] What can I to do with the problem: lincs warning and water can not be settled?
Mark.Abraham at anu.edu.au
Fri Jun 19 09:35:13 CEST 2009
xiao shijun wrote:
> The simulation was OK. But when I changed the epsilon of some atoms to
> get rid of LJ, lincs warning emerged as:
> step 116 ; time 0.232 LINCS warning ralative constraint
> deviation after LINCS:
> 0.168368, max 4.765960 (between atoms 858 and 856)
> bonds that
> rotated more than 30 degrees:
> t=0.232ps : water molecular starting at atom 17660 can not be
> check for bad contact and/or reduce the timestep.
> then the warning happened every step untill the programm crashed.
> Thanks for your discussion!!
You unbalanced your forcefield, so it's no surprise that it doesn't work
correctly any more.
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