[gmx-users] Using different versions of gromacs for a given simulation
David van der Spoel
spoel at xray.bmc.uu.se
Wed May 18 10:36:55 CEST 2005
On Wed, 2005-05-18 at 12:09 +0530, sunita at chem.iitb.ac.in wrote:
> Dear gmx-users,
> I have performed a given simulation in two different versions of gromacs.
> I have started a simulation in version 3.1.4 and continued extending the
> same simulation in verion 3.2.1.
> Is this procedure of mixing version free from errors?
Check bug fixes in 3.2.1 and see whether your old simulations may be
affected, and if so how serious that is.
> Am I making a mistake by mixing versions.
The problem is reproducibility.
> with regards,
> Sunita Patel
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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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