[gmx-users] About support for infinite systems in cvs version
spoel at xray.bmc.uu.se
Fri Sep 19 19:58:01 CEST 2003
On Fri, 2003-09-19 at 19:48, Wei Zhang wrote:
> Dear David,
> Oh, sorry, Maybe it's not problem on the pbc support.
> I used bonds type 1, angles 1, dihedrals 1 for the interaction of carbon atoms in the nanotube. pbc=xyz. When I ran Gromacs 3.1.2 in windows XP, the structure was steady. But when I changed it into the CVS version, and used pbc=full,the structure became unsteady and deformed.
have you checked energies? are the bond energies ridiculously large?
> ======= 2003-09-20 01:17:00 您在来信中写道：=======
> >Dear David,
> >I don't see the support for infinite systems in the current CVS verion Gromacs works.
> >I simulated a carbon nanotube. I used periodic boundary condition. When I use the windows version 3.1.2, it runs fine. But when I use the CVS version and let pbc=full, it gives bad result.
> > Wei Zhang
> > zhangw at sinr.ac.cn
> > 2003-09-20
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> Wei Zhang
> zhangw at sinr.ac.cn
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Dr. David van der Spoel, Dept. of Cell and Molecular Biology
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