> Thanks ! Now its fine but there is still one error left.I used TIP3P
> waterbox but it still says
>
> Implementation does not support extra points.
> Require numextra == 0
This says you did NOT use TIP3P water but rather TIP4P, TIP5P or TIP4PEW. Or
you used a force field containing extra points like FF02EP. I would check
your prmtop file carefully. - Take a look at all the atom types and names.
Do you have anything called EP? If so then this means you have extra points
in your prmtop for some reason.
All the best
Ross
/\
\/
|\oss Walker
---------------------------------------------------------
| Assistant Research Professor |
| San Diego Supercomputer Center |
| Adjunct Assistant Professor |
| Dept. of Chemistry and Biochemistry |
| University of California San Diego |
| NVIDIA Fellow |
|
http://www.rosswalker.co.uk |
http://www.wmd-lab.org/ |
| Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
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Received on Tue Oct 19 2010 - 00:30:03 PDT
