> I am trying to run a MD (a solute and 200 ammonia molecules) without
> periodic condition and the Epot fluctuate a lot, between 1500 and
> -1500Kcal/mol !!!
> Does someone know this problem?
>
> If I put periodic condition the MD is good...
What size is you cut off? You need to use a much larger cutoff in
non-periodic simulations than you do in periodic PME runs. If you can run a
periodic simulation of your system why do you need to run a gas phase one as
well?
All the best
Ross
/\
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|\oss Walker
| Department of Molecular Biology TPC15 |
| The Scripps Research Institute |
| Tel:- +1 858 784 8889 | EMail:- ross.rosswalker.co.uk |
|
http://www.rosswalker.co.uk/ | PGP Key available on request |
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Received on Thu Feb 03 2005 - 18:53:00 PST
