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

Vitaly Chaban vvchaban at gmail.com
Wed Dec 17 22:03:21 CET 2008

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


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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