[gmx-users] graphite

Yonggang Gao yonggang.gao at mf.mpg.de
Thu Jul 31 10:39:01 CEST 2003

>>The error is:
>>Warning: 1-4 interaction at distance larger than 1
>>These are ignored for the rest of the simulation
>>turn on -debug for more information
>>step 2220, will finish at Wed Jul 30 15:50:49 2003Wrote pdb files with
>>previous and current coordinates
>>Fatal error: ci = -2147483648 should be in 0 .. 1535 [FILE nsgrid.c,
LINE >>210]
> Sorry, you will have to describe the problem and your particular
> setup a little bit better.
> -- 
> Groetjes,
> Anton
Hi Anton,
I just select one layer graphite about 432 carbon atoms as solute, and
the simulation is error when I put it into the water and make it
equilibrium. Certainly I have done the minimization. And I’m confused
that it is OK if I put the graphite into vacuum without water and
simulate it. I don’t know why the water will affect the graphite’s 1-4
interaction. I try to select two layer graphite about 864 atoms, and the
same problem. Could you help me?
Thanks a lot.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20030731/8824c20f/attachment.html>

More information about the gromacs.org_gmx-users mailing list