I want to simulate a cluster....and needn´t a cutoff..., do it?
G
At 10:27 a.m. 03/02/2005, you wrote:
> > 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
>
>/\
>\/
>|\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 - 20:53:00 PST
