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Hello Andrew-- > Thank you for your earlier reply. I am sending over my > working files now. I would have done so sooner, but I was hoping to obtain > more experimental data from the group. Would you still be willing to look > over my script? certainly. > Also, after using PREDITOR to obtain, phi,psi,chi, and omega > angle restraints, I catenated these files together for use as torsion angle > restraints. I now receive an error message while running the simulation: > > %CSTRAN-ERR: selection has to contain exactly one atom. I haven't been able > to find this error referenced on the internet, what does it mean? > This means that one of the dihedral restraint selections specifies 0 or 2+ atoms (probably the former). Hopefully, it also gives you an idea of which restraint is problematic. best regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.9 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8+ <http://mailcrypt.sourceforge.net/> iEYEARECAAYFAkp53fgACgkQPK2zrJwS/la6LwCbBCWwA5NHsbKKN9ME7aqax5qr RuMAnRfxLjDB0Vtuv+MIbZzmBNoWQGRx =qONo -----END PGP SIGNATURE-----
