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Hello Jeff-- > I tried using eginput/gb1_rdc/aveStruct.py with a set of pdb files which > contained spin labeled residues. This did not work because the spin labeled > residues (CYSP) were not recognized. I then added eginput/PSF_generation/ > cysp.par to toppar/protein-1.0.par > > and added eginput/PSF_generation/cysp.top to toppar/protein-1.0.top > > and added CYSP to the residueTypes[?prot?] line of python/psfGen.py. > > Subsequently aveStruct.py seemed to work properly. Are any other > modifications required for proper function of aveStruct.py with spin labeled > proteins? > There should not be. It is my intention to add a set of spin-label modified residues to the standard parameter set to avoid this (soon). Slightly related is the fact that today I noticed that the shipped cysp.top/par files are missing methyl impropers. On request I can provide fixed-up versions (which will help avoid problems with initial coordinate generation). best regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.9 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8+ <http://mailcrypt.sourceforge.net/> iD8DBQFJibpqPK2zrJwS/lYRAshKAJsG9IQRNsa6G5DGHfDH9tZjhjn1gQCfdGKV CXSdOSLxuJhdliT+4xurYls= =164v -----END PGP SIGNATURE-----
