[gmx-users] about water models

Alan alanwilter at gmail.com
Wed Mar 31 14:35:41 CEST 2010

Hello there,

I was rereading

[1] van der Spoel, D., van Maaren, P., and Berendsen, H. A systematic study
of water models for molecular simulation: Derivation of water models
optimized for use with a reaction field. Journal of Chemical Physics 108, 24
(June 1998), 10220–10230.

and was wondering if there's something newer. I mean, I am looking for water
models comparisons, maybe using different force fields (my interest is amber
ff, but if oplsaa would nice).

In the end I would like to hear from users here if SPC/E is as it seems the
ultimate water model for simulations or proteins and DNA without lipids. And
if using membranes, what would be the water model recommended.

Suggestion of references for reading are more than welcome.



Alan Wilter Sousa da Silva, D.Sc.
PDBe group, PiMS project http://www.pims-lims.org/
EMBL - EBI, Wellcome Trust Genome Campus, Hinxton, Cambridge CB10 1SD, UK
+44 (0)1223 492 583 (office)
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