[gmx-users] Re[2]: What water topology is worth using?

[Berk Hess]

Ah, I can advertise my own work again.
We have shown that SPC/E is probably the best water model
for use with most biomolecular force fields, although TIP4p is not much worse,
SPC and TIP3P perform worse, especially at temperatures far from 300 K.
http://dx.doi.org/10.1021/jp0641029

Berk

> Date: Wed, 17 Dec 2008 23:03:21 +0200
> From: vvchaban at gmail.com
> To: genesup at gmail.com
> CC: gmx-users at gromacs.org
> Subject: [gmx-users] Re[2]: What water topology is worth using?
> 
> Hi Dimitry,
> 
> D> field I`m using. Can I use spc with OPLS AA?
> I think you can.
> 
> As for me when simulating water I prefer SPC/E but it's only my personal
> taste.
> 
> Best,
> Vitaly
> 
> 
> D> Thank you for answering. 
> D> Nevertheless I believe that each model is based on appropriate force
> D> field. As I learned tip3p is based on OPLS AA and this is exactly the
> D> field I`m using. Can I use spc with OPLS AA?
> D> Thank you
> 
> D> On Wed, 2008-12-17 at 22:49 +0200, Vitaly Chaban wrote:
> >> > what solvent topology do you use in your simulations? I`ve always used
> >> > spc and had no problems with it. Though recently I`ve heard that tip3p
> >> > is better. What do you suggest? What do you use?
> >> 
> >> I think it much depends on what exact properties you calculate. You
> >> may calculate something very specific... I can
> >> suggest you a lot of water models but I'm sure none of them is much
> >> better than another ones. I don't consider that tip3p is the best one.
> >> 
> >> 
> >> Vitaly
> >> 
> 
> 
> 
> 
> 
> ===============================
> Vitaly V. Chaban, Ph.D.-student
> School of Chemistry
> V.N. Karazin Kharkiv National University
> Svoboda sq.,4, Kharkiv 61077, Ukraine
> email: chaban at univer.kharkov.ua,vvchaban at gmail.com
> skype: vvchaban, mob.: +38-097-8259698
> 
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