[gmx-users] running unrestrained MD for tutorial

[Tsjerk Wassenaar]

Hi David,

Always check which version a tutorial is written for. And also always
mention which version you're running when posting a question/issue to
the list. Now, with this error, I know you're running the (broken) GMX
3.3.2. The tutorial was written for 3.3.1, but will also work with
3.3.3.

Cheers,

Tsjerk

On Mon, Jan 25, 2010 at 6:41 PM,  <david.lisgarten at canterbury.ac.uk> wrote:
> Dear Users,
>                      Re tutorial http://www.nmr.chem.uu.nl/~tsjerk/course/md-tutorial/
>
>
>
> After running comand:
>
> grompp -v -f pr.mdp -c 1LW9-EM-solvated.gro -p 1LW9.top -o 1LW9-PR.tpr
>
> and
>
> mdrun -v -deffnm 1LW9-PR   (gave message Routine should not have been called:
>                                                                                                          gmx_sumi)
> also failed to produce 1LW9-PR.gro
>
> to proceed to next stage:
> grompp -v -f nvt.mdp -c 1LW9-PR.gro -p 1LW9.top -o 1LW9-NVT.tpr
>
> Can anyone help,
>
> Many Thanks,
>
> David.
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-- 
Tsjerk A. Wassenaar, Ph.D.

Computational Chemist
Medicinal Chemist
Neuropharmacologist