Hello Junhui Peng-- > > Sorry that I have to mail to you for this problem. I am always denied > by the xplor-nih server when subscribing to xplor-nih.
The subscribe link is currently disabled due to an ongoing denial of service attack we've been experiencing. At this point, a new user should simply write me directly to be added to the mailing list. I have manually added you. > I am refining an x-ray structure against PRE restraints. > Attached is my script file and an example violation file. > Very strangely that the IMPR energy is very large. Following shows a > strange violation. > > (atom-i |atom-j |atom-k |atom-L ) angle > equil. delta energy const. period > (A 1 HE1 |A 1 HE2 |A 1 SD |A 1 HE3 ) 68.429 > -66.000 -134.429 2752.380 500.000 0 > > > I have also test the script without PRE restraints with other > starting structures. The same could happen very often. However for > some cases this would not happen (For example GB1 NMR structure). This is likely due to the fact that your input coordinates are inconsistent with the Xplor-NIH improper definition of (in this case) the epsilon methyls. You might try specifying fixMethylImpropers=True to protocol.initCoords. best regards-- Charles _______________________________________________ Xplor-nih mailing list [email protected] https://dcb.cit.nih.gov/mailman/listinfo/xplor-nih
