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Hello Sanaz-- > When I run the script, nmr_torsion.inp, i get this error in the .out > file: > > -------------------------- Torsion Topology > ---------------------------------- > WARNING: A single-group tree does not have an > acceptable base. > Please alter topology and re-run. > This is usually due to isolated atoms. > Delete them or fix them to proceed. > > %TORSION:TOPOLOGY-ERR: Fatal Topology Error > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > BOMLEV= 0 reached. Program execution will be terminated. > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > Subroutine DIE called . Terminating > the problem is that your structure has a topology which the old torsion-angle dynamics routine can't handle. You can either change your system so that it can be handled, or upgrade to the newer IVM. I suggest working from eginput/gb1_rdc/anneal.py best regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.6 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8+ <http://mailcrypt.sourceforge.net/> iD8DBQFH+4rnPK2zrJwS/lYRAjx6AJ46Xr24dpK7DO/vnbWLZXHbvDlcbQCcCIWN 9aHI98iXBdj7B4lUUYd7oOk= =IQRj -----END PGP SIGNATURE-----
