Hello Sudakshina-- > I generated the psf and par files for my ligand using the script genLigand.py. > However some information seems to be missing. The par file contains only the > parameters for non-bonded atoms. Also no bond information is written in the > psf > file. I am not sure if this is how the files are supposed to be.
genLingand.py is only useful for rigid ligands, with no internal degrees of freedom, and for which atomic coordinates are available. In this case, the ligand is treated as a rigid body in the structure calculations and only the nonbonded parameters are required. I hope this explanationhelps. Charles _______________________________________________ Xplor-nih mailing list [email protected] https://dcb.cit.nih.gov/mailman/listinfo/xplor-nih
