VMD-L Mailing List
From: Christian Wohlschlager (Christian.Wohlschlager_at_jku.at)
Date: Thu Sep 15 2011 - 01:12:16 CDT
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** Reply Requested When Convenient **
Hello !
I maybe fixed the problem of cionize : i did it the following:
I ve a pdp file which doesnt contain the charges of the protein so i
converted it to .psq with
http://kryptonite.nbcr.net/pdb2pqr/ or another PDB2PQR Web Portal
read
:Generation PQR on this page
and then run cionize xxx.pqr (type help at the prompt)
after typing saveion yyy.pdb the i get the pdb file with coordinates of
the IONS.
Still i dont know how to get a NAMD MD with the two .pdb file
ORIGINAL.PDB abd IONS.pdb
thank you
christian
Christian Wohlschlager
JKU Universität Linz
Altenbergerstr.69
4040 Linz
Austria
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