[gmx-users] shake vs settle for water

[David van der Spoel]

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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