[gmx-users] Energy analysis by mdrun -rerun

Shang-Te Danny Hsu hsu at panda.chem.uu.nl
Tue Jun 3 10:53:01 CEST 2003

> Shang-Te Danny Hsu wrote:
>> Hi there,
>> I am re-running the simulations with mdrun -rerun option and subsets of
>> groups. Errors occur when the protein molecule is moving out of the
>> rectangular periodic box. It then outputs all the broken molecule PDB files
>> due to the error of LINCS constraints.
> Try turning off constraints in the .tpr file you use for the '-rerun'.
> (e.g. constraints = none in your .mdp file)
Hi Anton,

Thank, but...
It did not work! I have no idea where else to look for

Shang-Te Danny Hsu [Ph.D. student]
NMR Spectroscopy, Bijvoet Center
Universteit Utrecht
3584 CH Utrecht, The Netherlands
phone: +31.30.2539931 fax: +31.30.2537623
e-mail: hsu at nmr.chem.uu.nl

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