[gmx-users] Re: NVE problems

[Anton Feenstra]

istvan at kolossvary.hu wrote:

> Thanks for the hints and the reference. I am using SPC water and I 
> suppose I use settle, because the error message says that some water 
> could not be settled. However, I don't know how to "settle" explicitly. 
> I may have overlooked it, but I don't seem to find anything about settle 
> in the manual.

Did I already mention:
J. Comput. Chem. 20 (8), pp 786-798, 1999

Here, I used NPE simulations to look at improved numerical stability for
certain topology constructions, and for that I had to eliminate all other
sources of energy drift as well. It has data on pure water (SPC w/ settles)
as well as a protein in water (85 residues, lincs). IIRC, I used double
precision, nstlist=1, lincs_order=8. Check paper for details. (there is a
link to a locall .pdf version on my homepage, see signature below)


-- 
Groetjes,

Anton
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|  _   _  ___,| K. Anton Feenstra                                     |
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