[gmx-users] NVE ensemble speed

[David van der Spoel]

On Fri, 2004-05-07 at 00:58, Linda wrote:
> Hi, all, 
> 
> 	I have further question about NVE ensemble. by setting lincs_order = 8, rlist > rcoulomb or rvdw, vdw_type=switch, fourierspacing=1.0, ewald_rtol = 2.2e-5, suppose time step=2 fs, does it decrease the speed of MD simulation? Anyone has experience on it?
> 
test for yourself. note that units are nm so you probably want
fourierspacing 0.1
> Best,
> 
> Linda
> 
> 
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assist. 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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