Ah, commercial time again.
Have a look at:
B. Hess and N. van der Vegt
Hydration Thermodynamic Properties of Amino Acid Analogues: A
Systematic Comparison of Biomolecular Force Fields and Water Models
J. Phys. Chem. B 110, 17616 (2006)
http://dx.doi.org/10.1021/jp0641029
Berk
From: [email protected]
Date: Wed, 31 Mar 2010 13:35:41 +0100
To: [email protected]
Subject: [gmx-users] about water models
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.
Thanks,
Alan
--
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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