[gmx-users] time step in gromacs 3.3

[David]

On Fri, 2005-11-04 at 15:25 -0600, Qing Zhu wrote:
> Hi, everyone
> 
> I tried to run lipid membrane simulations by setting the time step to be 
> 3 fs using gromacs-3.3,  and my simulations always crashed after a short 
> time unless I changed the time step back to 2 fs. But if I run the same 
> lipid membrane simulations using gromacs-3.2.1, I can even use 4 fs as 
> time step and the simulations runs fine. It is not a big problem for me, 
> but I am just curious that why gromacs-3.3 is so critical about the time 
> step. Any one has an idea?
Did you try running your 3.2.1 tpr file with 3.3 ? 
Did you compare 3.2.1 and 3.3 tpr files (using gmxcheck)? 

> 
> Thanks
> Qing Zhu
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-- 
David.
________________________________________________________________________
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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