[gmx-users] What can I to do with the problem: lincs warning and water can not be settled?

xiao shijun xshijun at gmail.com
Fri Jun 19 09:31:10 CEST 2009

  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:
                                                           rms 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!!
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20090619/ca08c4a2/attachment.html>

More information about the gromacs.org_gmx-users mailing list