[gmx-users] Re: gmx-users digest, Vol 1 #1190 - NVE problem

[Anton Feenstra]

istvan at kolossvary.hu wrote:

> Anton,
> You were right, running NVE in double precision makes a huge difference. 
> Now, my drift is 0.035 kJ/mol/ps, which is quite acceptable. It is quite 
> a bit slower, though.

I was surprised at this big effect, too. It does make me worry a bit less
about energy convergence, since I do all runs in single prec anyway, most
other errors are relatively insignificant... ;-)

-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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|             | Feenstra at chem.vu.nl - www.chem.vu.nl/~feenstra/       |
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