[gmx-users] (no subject)

[Antonia V.]

Dear all,

I am trying to simulate a water-liquid crystal system. My initial is box is creating by merging two well equilibrated boxes of water and LC. After a steep simulation of about 1,000,000 steps I try to do an md simulation but I get the error
"Water molecule starting at atom 9103 can not be settled.
Check for bad contacts and/or reduce the timestep"
In order to get the simulation running I have to use a tiny timestep (0.00001).

Any ideas about how I can solve this problem?


Thanks in advance
Antonia

_________________________________________________________________
More than messages–check out the rest of the Windows Live™.
http://www.microsoft.com/windows/windowslive/
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20090508/35f8a65e/attachment.html>