[gmx-users] GROMOS vs. GROMACS

[David van der Spoel]

On Thu, 28 Feb 2002, Nguyen Hoang Phuong wrote:

>
>Hi,
>
>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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