[gmx-users] GROMOS vs. GROMACS
Nguyen Hoang Phuong
phuong at theochem.uni-frankfurt.de
Thu Feb 28 19:11:15 CET 2002
The PME is used and the right temperature is obtained. However, how can
I control the temperature if I use the Reaction-Field in GROMACS?
> >The simulations with the different timesteps are done. I got the results
> >as follows:
> >if(dt==1fs) after some step:
> >+pressure scaling more than 1%
> >+water molecule starting at atome 2681 can not be settled
> >if(dt=4fs) shake error at step ...
> Is this a properly minimized structure?
> If it doesn't work at dt = 1 fs, it certainly won't work with dt = 2 fs
> Groeten, David.
> Dr. David van der Spoel, Biomedical center, Dept. of Biochemistry
> Husargatan 3, Box 576, 75123 Uppsala, Sweden
> phone: 46 18 471 4205 fax: 46 18 511 755
> spoel at xray.bmc.uu.se spoel at gromacs.org http://zorn.bmc.uu.se/~spoel
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