From: Chris Harrison (char_at_ks.uiuc.edu)
Date: Sat Jul 11 2009 - 19:37:53 CDT
You will need to create a topology and parameters for PO4 if they are not
otherwise available.
See here:
http://www.ks.uiuc.edu/Training/Tutorials/science/forcefield-tutorial/forcefield-html/
and for example files here:
http://www.ks.uiuc.edu/Training/Tutorials/science/forcefield-tutorial/forcefield-tutorial-files.tar.gz
Chris
-- Chris Harrison, Ph.D. Theoretical and Computational Biophysics Group NIH Resource for Macromolecular Modeling and Bioinformatics Beckman Institute for Advanced Science and Technology University of Illinois, 405 N. Mathews Ave., Urbana, IL 61801 char_at_ks.uiuc.edu Voice: 217-244-1733 http://www.ks.uiuc.edu/~char Fax: 217-244-6078 On Sat, Jul 11, 2009 at 1:09 AM, gurunath katagi <gurukatagi_at_gmail.com>wrote: > Hello everyone, > > the pdb file for which I want to create psf file contains PO4 residue .. > when i run the script to create the psf file..it gives an error > Unknown residue PO4.. > > i checked in the topology file for PO4 residue... there is only entry for > atoms of PO4...how do i include them in the psf file... > or is there any pdblias for PO4 resdue... > > the part of the pdb file is pasted here: > HETATM 4432 P PO4 B 147 5.931 -21.573 3.319 1.00 > 32.97 P > > thank you > Gurunath > -- > Gurunath M Katagi > M.Sc (engg) Research student > Supercomputer Education and Research Centre > Indian Institute Of Science > Bangalore >
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