[gmx-users] About support for infinite systems in cvs version
spoel at xray.bmc.uu.se
Sat Sep 20 21:16:01 CEST 2003
On Sat, 2003-09-20 at 20:41, Wei Zhang wrote:
> Dear David,
> I know what's the problem now. And I know what "pbc=full" means now. Thanks.
> I found that when posre.itp is present in the working directory, with
> #ifdef POSRES
> #include "posre.itp"
> in the topology file, even without "-r" in "grompp" command, there are constraints used all the same.
ok, and does the nanotube behave well now without restraints, with the
Dr. David van der Spoel, Dept. of Cell and Molecular Biology
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
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