** sent to [email protected] ** Hi Zhanwu--
> > Could I directly include J-coupling constant into the structure calculation > without convert to angle? > Yes. You do not need to convert J-couplings to torsion angle restraints. Use the XPLOR couplings command to achieve this. For an example, please see eginput/mef_dna/sa_mef_dipo.inp in the xplor-nih-2.0.2 distribution. Note, however, that you do need to provide the Karplus curve coefficients when using the couplings command. Charles -- Charles Schwieters email: [email protected] www: http://schwieters.org/cds phone: (301) 402-4914 FAX: (301) 402-2867
