[gmx-users] flexspce.itp vs flexspc.itp
David van der Spoel
spoel at xray.bmc.uu.se
Thu Feb 13 17:49:29 CET 2003
On Thu, 2003-02-13 at 13:18, Alan Wilter Sousa da Silva wrote:
> Hi List!
> In our Lab we are more familiar to spce water model.
> Now, doing optimisations, I observed that flexspce.itp didn't seem
> complete as flexspc.itp. Moreover, I got errors with the identification
> of OW1 in former, which had to be renamed to OW.
> Since differences between them are only charges, I'm thinking
> about if would it be better copying flexspc.itp a flexspce.itp and
> changing charges for the latter, wouldn't it?
doesn't matter in this case.
> Alan Wilter S. da Silva
> Laboratório de Física Biológica
> Instituto de Biofísica Carlos Chagas Filho
> Universidade do Brasil/UFRJ
> Rio de Janeiro, Brasil
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Dr. David van der Spoel, Dept. of Cell & Mol. 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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