[gmx-users] "Angular" Vs. "Linear" in NVE simulation

[David]

On Fri, 2005-11-04 at 23:32 +0800, Xiaobing Feng wrote:
> Dear everyone,
> 
>     When I run a NVE simulation with "Angular" the
> total energy decreased very rapidly, though the
> system is equilibrated with NPT. Once "Angular" was
> replaced by "Linear" the total energy is well 
> conserved.
> 
>    "Angular" removes the drifts of both center-of-mass
> and angular, so, it seems better to use "Angular".
> 
>    Could anybody give me an explanation why "Angular"
> is bad in NVE? 

Not sure. It could be a precision problem, but I think we have tried it
in double as well. Have you tried that?

> 
>     Many thanks in advance
> 
>       Xiaobing
> 
> 
> 	
> 
> 	
> 		
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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://xray.bmc.uu.se/~spoel
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