[gmx-users] temperature explosion...
spoel at xray.bmc.uu.se
Fri May 9 17:55:02 CEST 2003
On Fri, 2003-05-09 at 17:50, Giorgos Karvounis wrote:
> Dear users...
> I want to simulate a pentapeptide at 360 K without Tand P coupling. I
> first do an equilibration run , starting from a 360K velocity and T / P
> coupling for 100 ps. After that, i switch the coupling and continue the
> same run . I monitor the temperature and it seems that it explodes, from
> 358 to 491 to 651 K every 10000 steps. Is this suppose to happen? Shall
> i perform the equilibration longer?
> Is it possible to keep the temperature/energy constant without using
yes, use PME.
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Dr. David van der Spoel, Dept. of Cell and Molecular Biology
Husargatan 3, Box 596, 75124 Uppsala, Sweden
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spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
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