[gmx-users] About support for infinite systems in cvs version
feenstra at chem.vu.nl
Wed Sep 24 08:56:03 CEST 2003
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.
For clarity: the '-r' option in grompp only specified an optional second
conformation (apart from the starting conformation) to which the atoms
will be restrained. If -r is not chosen, restraints are to the starting
position (which is the usual way to use restraints).
| | |
| _ _ ___,| K. Anton Feenstra |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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| | Feenstra at chem.vu.nl - www.chem.vu.nl/~feenstra/ |
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