[gmx-users] Polymer in periodic boundary conditions
spoel at xray.bmc.uu.se
Wed Oct 23 20:25:39 CEST 2002
On Wed, 2002-10-23 at 19:50, Erik Lindahl wrote:
> Ester Chiessi wrote:
> >Hi gromacs users,
> >I'm trying to build an infinite chain in periodic boundary conditions..
> >I saw I have to use:
> >setenv GMXFULLPBC.
> No, you shouldn't use this anymore. It just slows things down and I
> changed the code already in 3.0
> so that we can handle arbitrary molecules!
How about really infinite crystals? I have done simulations of diamond,
but I do recall I had to use the environment variable.
Dr. David van der Spoel, Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576, 75123 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://zorn.bmc.uu.se/~spoel
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