[gmx-users] "Angular" Vs. "Linear" in NVE simulation
spoel at xray.bmc.uu.se
Fri Nov 4 21:19:38 CET 2005
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
> "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
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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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