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Hello Nimira-- > I was doing structure refinement and noticed that the IMPR energy is quite > strange for different structures in the emsemble. > I calculated 20 structures and 7 of them has IMPR energy less than 120 and > 13 of them around 1500, a difference of one order. > In the later case, the IMPR energy dominate the total energy. > > Any one have any idea how this arise and how to fix it? > Without the structures, it's hard to say. You might look at the violations for each structure using the XPLOR statement print threshold=5 impr (this output is given in the .viols files if using the Python interface.) The high-energy structures must have some badly violated impropers. hope this helps-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.2.2 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8 <http://mailcrypt.sourceforge.net/> iD8DBQFEMylkPK2zrJwS/lYRAqrDAJ9XQVCvpkyPdUV8t7Sddh+pz3C3kgCdGJO/ SWJcrpWOsthgFeSjKUmE5W8= =DZ2S -----END PGP SIGNATURE-----
