[gmx-users] shake vs settle for water
David van der Spoel
spoel at xray.bmc.uu.se
Wed Jun 7 21:29:03 CEST 2006
Rahul Godawat wrote:
> Hi All,
>
>
>
> I am using Groamcs 3.2.1 for my simulations, I am having some problems
> with an interfacial system when I use SETTLE as opposed to SHAKE to
> constrain OH bonds and HOH angle in water. As a matter of fact I did
> various simulations of liquid vapor interface simulations of water,
> SETTLE gives me absurd numbers while SHAKE gives consistently good
> results . I have looked up the mailing list as well as manual for
> differences in SHAKE and SETTLE, but apart from the statement that
> SETTLE Is better than SHAKE I dint find much. Any ideas on how to
> resolve this.
>
> When I look at OH bond and HOH angle distribution from SETTLE and SHAKE
> it’s precisely same.
more details please.
time step, cutoffs, PME
OS
why 3.2.1?
>
> Any insights would be helpful,
>
>
>
> Thanks
>
> Rahul
>
>
>
>
>
>
>
>
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--
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://folding.bmc.uu.se
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