[gmx-users] Help with Segmentation fault!!!

Maurício Menegatti Rigo mauriciomr1985 at gmail.com
Fri Feb 19 12:26:19 CET 2010

But what is the real problem about the use of -DFLEXIBLE? Will I get wrong
calculations from MD if I define it? Or it is just a matter of time
(DFLEXIBLE = take longer) ??

2010/2/18 Tsjerk Wassenaar <tsjerkw at gmail.com>

> Hi Deisy,
> > define                   = -DFLEXIBLE
> > integrator               = md
> Well, probably you'd be better off with 'integrator = steep'. If
> you're doing MD, better not define -DFLEXIBLE. But for the rest, you
> give little account of what you're doing. What about the workflow,
> where in your scheme are we? What are you trying to do? How about some
> tutorial material?
> Cheers,
> Tsjerk
> --
> Tsjerk A. Wassenaar, Ph.D.
> Computational Chemist
> Medicinal Chemist
> Neuropharmacologist
> --
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Maurício Menegatti Rigo
Núcleo de Bioinformática do Laboratório de Imunogenética
Departamento de Genética
Instituto de Biociências
Universidade Federal do Rio Grande do Sul
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