Hello Ali-- > > I am trying to run Xplor with a detergent molecule. I have a PDB and > topology file. When I run the program, Xplor is not able to > recognize the atoms in the detergent PDB file. Does anyone know how > to make this program recognize atoms that are not from proteins, > DNA, RNA, or water?
At the minimum you need to have a PSF file and parameters for the detergent molecule. Usually, the PSF file is created with the aid of topology information. Please see http://nmr.cit.nih.gov/xplor-nih/faq.html#node0150.txt for generating the info you need. best regards-- Charles
-- Charles Schwieters email: [email protected] www: http://schwieters.org/cds phone: (301) 402-4914 PGP key: http://schwieters.org/cds/pgp.txt
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