[gmx-users] gromacs3.3

[David van der Spoel]

On Tue, 2005-11-08 at 01:05 +0100, vincenzo venditti wrote:
> Dear All,
> I downloaded and installed Gromacs-3.3.tar.gz following the
> installation guide on the gromacs web site. Then I tried to perform a
> simulation on a small protein using both gromacs 3.3 and gromacs
> 3.2.1.
> While gromacs 3.2.1 was able to generate a stable unrestrained
> 4ns trajectory, gromacs 3.3 give me a LINCS error during the position
> restrain.
> Since I used the same run parameters in  both simulations, I can't
> figure out where is the error.
> Can someone give me a help?
compare the tpr files:
gmxcheck -s1 3.2.1.tpr -s2 3.3.tpr
If there are no differences report back to the list or file a bugzilla,
if there differences than use the 3.2.1 tpr file with mdrun from 3.3

> Many thanks in advance,
> Vincenzo
>  
>  
> 
> 
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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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