[gmx-users] running unrestrained MD for tutorial

[david.lisgarten at canterbury.ac.uk]

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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