[gmx-users] water simulation

Justin A. Lemkul jalemkul at vt.edu
Wed Feb 24 03:50:06 CET 2010

Amit Choubey wrote:
> Hi everyone,
> I am afraid this is not really a gromacs related question. Could anyone 
> refer me to a review paper which discusses about simulating water? Does 
> any of them gives a comparative and complete study of molecular dynamics 
> with water , answering questions like which water model to use, how to 
> deal with coulomb interaction, what should be the cutoff value (if 
> cutoff is used) . I have not been able to find one with complete story. 
> Is anyone aware of such a publication.

The first Google result if you search for "water models" is:


There are tons of references there.  I'm sure they will lead you in the right 
direction.  Which water model to use also often depends on the parameterization 
scheme of the force field you want to use.


> Thank you,
> Amit


Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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