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 <tsje...@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 > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at http://www.gromacs.org/search before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to gmx-users-requ...@gromacs.org. > Can't post? Read http://www.gromacs.org/mailing_lists/users.php > -- 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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