[CPMD-list] Re: Tool for CPMD-input creation

[Davide.Provasi at mi.infn.it]

Here is a perl scripts that helps doing the conversion.
You will have to adapt the list of PDB atom tags joined
with each pseudopotential filename you use,
(for example: 'blyp/O_SG_BLYP' => [[o1,o2],"0 0 0"]
means you use the potential with file name "blyp/O_SG_BLYP"
for the atoms tagged O1 and O2 in the pdb file).


good luck with your demanding problem!
Davide


> Hi All,
> Is there any tool to create input for the CPMD program.
> I am planning to use CPMD for getting the optimzed
> geometry for a protein(roughly 5000 atoms) in
> PDB format. I would like to know if there is an
> easy way  to create the input for CPMD from PDB.
> Thanks
> Rad Balu
> Graduate Student in Computational Chemistry







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