[CPMD-list] water parameters

[Axel Kohlmeyer]

On Tue, 08 Jul 2003 16:26:15 -0400  Eliana Asciutto wrote:

> Hi everyone,
> 
> Does anybody know how to generate water parameters in "psf" and "pro or 
> param" formats?
> Thanks,

hi eliana,

could you please elaborate a little bit.

unless i miss my guess, files with these names are used in
classical molecular dynamics or molecular modelling programs
like charmm, amber etc. there is a wealth of documentation on
these programs and this mailing list would be not the right
place to ask questions about these programs (they probably have
their own mailing list).

... or do you want to use cpmd to create a new water potential
(as if there are not already far to many of them)?

cheers,
	axel kohlmeyer.
> 
> Eliana Asciutto
> ekasciut at unity.ncsu.edu
> 
> 
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> 

--

=======================================================================
Axel Kohlmeyer      e-mail:  axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum                   http://www.theochem.ruhr-uni-bochum.de
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If you make something idiot-proof, the universe creates a better idiot.