[gmx-users] The simplest em.mdp file for GMX 5 (and perhaps for 4.5)

[Alan]

Hi there,

I used to have this, just for simple quick test:

cat em.mdp

integrator               = steep
nsteps                   = 500

Alas, it does not work anymore with GMX 5.

  ERROR: The cut-off length is longer than half the shortest box vector or
  longer than the smallest box diagonal element. Increase the box size or
  decrease rlist.


And my md.mdp (which I didn’t test yet, and I fear it will likely fail too)
is:

integrator               = md
nsteps                   = 1000

If I could keep them working for both GMX 5 and 4.5 that would be great.

Thanks,

Alan

-- 
Alan Wilter SOUSA da SILVA, DSc
Senior Bioinformatician, UniProt
European Bioinformatics Institute (EMBL-EBI)
European Molecular Biology Laboratory
Wellcome Trust Genome Campus
Hinxton
Cambridge CB10 1SD
United Kingdom
Tel: +44 (0)1223 494588