I tried and it didn’t work for me either. Same issues as you encountered.
On Jul 22, 2014, at 11:10 AM, Xu Wang <xu.wan...@asu.edu> wrote: > Hi > > Has anyone tried the water refinement protocol with protein-ligand complexes? > I know the protocol uses its own parameter and topology files for proteins, > but is it OK with the inclusion of extra parameter and topology files for the > ligand? I modified the wrefine.py script to read in the ligand parameter file > with the initParams command and pre-generated psf files with the old XPLOR > structure command. The log file indicate the files are read in OK. But it > complains about missing bond, angle, improper specifications for the ligand > during the dynamics stage. How do I include these parameters properly for the > water refinement protocol? > > Xu Wang > _______________________________________________ > Xplor-nih mailing list > Xplor-nih@cake.cit.nih.gov > http://cake.cit.nih.gov/mailman/listinfo/xplor-nih
_______________________________________________ Xplor-nih mailing list Xplor-nih@cake.cit.nih.gov http://cake.cit.nih.gov/mailman/listinfo/xplor-nih
