Hi Seongeun,
> Actually, I've used "solvateoct" with nonpolarizable force
> fields to save computation time, with no problem.
> I tested again with "solvateoct NMA TIP3PBOX buffer", and the
> run had no problem with buffer = 9.0.
> But with buffer = 8.0, the run stopped at t = 0.4 ps.
> The input I used is exactly:
> Cutoff list exceeds largest sphere in unit cell!!
> Big problems with imaging!!
> a,b,c = 24.4937980338375 24.4937980338375
> 24.4937980338375
> alpha,beta,gamma = 109.471219000000 109.471219000000
> 109.471219000000
> cutlist,sphere = 10.0000000000000 9.99955167855377
Can you try setting ntpr=1 and ntwx=1. Then take a look at the mdcrd file
that is created in something like VMD and see if you can see anything
strange happening to the structure. If you could also post the mdout file
it will be easier to try and work out what is going on.
All the best
Ross
/\
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|\oss Walker
| HPC Consultant and Staff Scientist |
| San Diego Supercomputer Center |
| Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
|
http://www.rosswalker.co.uk | PGP Key available on request |
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Received on Wed Oct 31 2007 - 06:07:33 PDT
