[gmx-users] Realistic water simulation

[Mario Fernández Pendás]

Dear David,

Thank you very much for your answer.

I am using a flexible version of the model from
http://journals.aps.org/prb/abstract/10.1103/PhysRevB.31.2643

Cheers,
Mario


2015-11-25 16:16 GMT+01:00 David van der Spoel <spoel at xray.bmc.uu.se>:

> On 25/11/15 13:02, Mario Fernández Pendás wrote:
>
>> Dear All,
>>
>> Is it realistic to perform simulations of a SPC water system consisting on
>> 864 elements. Should I increase the size?
>> The force field used is OPLS-AA/L.
>>
> quite realistic but far from perfect. Read the literature!
> I assume you mean TIP4P or TIP3P. TIP4P, in particular in one of the later
> incarnations /Ew or /2005 is probably superior and still cheap.
>
>
>> Thank you very much.
>>
>> Best,
>> Mario
>>
>>
>
> --
> David van der Spoel, Ph.D., Professor of Biology
> Dept. of Cell & Molec. Biol., Uppsala University.
> Box 596, 75124 Uppsala, Sweden. Phone:  +46184714205.
> spoel at xray.bmc.uu.se    http://folding.bmc.uu.se
> --
> Gromacs Users mailing list
>
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.
>