Approximate Water Treatment in MD

Fernando Luis Barroso da Silva fk2fds at DIX.FKEM2.LTH.SE
Wed Feb 19 09:47:50 EST 1997



      Gerald Loeffler wrote:

>
> Dear Simulation Experts!
>
> Question:
>
> Which kind of approximate treatment of water in MD-simulations of
> solvated systems have you used or do you know of? (...)
>
> My question is, what computationally cheap treatments of water have
> people actually tested in MD-simulations, and how did these water models
> perform?
>
> Thank you very much in advance,
> gerald
> --
>
> Gerald Loeffler
> PostDoc in Theoretical Biochemistry
>
> EMail: Gerald.Loeffler at univie.ac.at
> Phone: +43 1 79730 554
> Fax:   +43 1 7987153
> SMail: I.M.P. - Research Institute of Molecular Pathology
>        Dr. Bohr-Gasse 7
>        A-1030 Vienna
>        AUSTRIA
>
>


   Dear Gerald,

   Try to look: "Modeling Solvent in Biomolecular Systems"; P.E.Smith
   and B.M.Pettitt, J.Phys.Chem. 1994, 98, 9700-9711.

   Best regards,

	Fernando.


--

Fernando Luis Barroso da Silva
Physical Chemistry II - Chemical Center
POB 124 - Lund University                  Fax: +46 (46) 2224543
S-221 00 Lund, Sweden                    Phone: +46 (46) 2228241 (lab)
E-mail: fk2fds at dix.fkem2.lth.se                 +46 (46) 2220381 (office)

         http://www.fkem2.lth.se/personnel/fernando/dasilva.html





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