[gmx-users] time step in gromacs 3.3

Qing Zhu qing.zhu at ttu.edu
Fri Nov 4 23:01:01 CET 2005

Hi David,

What I did is to run 3.2.1 tpr files with 3.2.1, and run 3.3 tpr files 
with 3.3.
The results of gmxcheck have hundreds of pages, and I don't know what 
could I get from gmxcheck.

Qing Zhu

David wrote:

>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)? 
>>Qing Zhu
>>gmx-users mailing list
>>gmx-users at gromacs.org
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