-----BEGIN PGP SIGNED MESSAGE----- Hash: SHA1
Hello Vitaly-- > I am trying to make an ethanolamide C-terminal modification: > -N-CH2-CH2-OH. Because of the atom naming, I am making it as a > residue, rather than a patch. I have added an appropriate segment to > protein.top and one of the missing impropers to protein.par. > > The problem I ran into is that "psfGen.py" automatically patches the > C-terminus with a "CTER". I can work around this by setting cterm='' > in psfGen and also modifying the xplor.command a few lines later, but > I would like some permanent solution. Something similar to the case of > an acetyl group "if seq[0]=='ACE': nterm='' ", but for the last > residue would be ideal. > I'm glad you found a workaround. Here http://nmr.cit.nih.gov/xplor-nih/updates/2.27/ I've posted a modified psfGen.py with seqToPSF updated to take a new argument, ctermPatch. If it is set to a blank string, no c-terminal patching will occur. Does this suit your needs? best regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.10 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.9 <http://mailcrypt.sourceforge.net/> iEYEARECAAYFAk0sf0QACgkQPK2zrJwS/lY6rwCeNzg/i31qJ7qRhzXC++85bbb6 NbEAn2ganzV4yy4OMj/Xv1PdCc9L7z6/ =uqUZ -----END PGP SIGNATURE-----
