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Hello Lei-- > xplor2.21 gives the same errors as xplor2.20. I attached the input > file and three output files generated by 2.18, 2.20 and 2.21 > respectively. We can see energy difference from the very beginning of > the simulation. I do not know why this would happen. Looking at the script, and output I have two suggestions: 1) don't uncomment the cart_cool.run() line. This is where the crash happens, and it most likely will lead to too much flexing of bond angles (to try to better fit rdcs). 2) fix Da and Rh during torsion angle dynamics. You will probably get better convergence that way. You can allow them to vary during final cartesian minimization. By implementing the first suggestion, you will probably not have the crash. All the same I wouldn't mind figuring out what went wrong. If you upload a tar file containing all input files to ftp://nmr.cit.nih.gov/pub/schwitrs/incoming/ I could take a look. All input files would be kept in strict confidence. best regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.9 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8+ <http://mailcrypt.sourceforge.net/> iD8DBQFJHEYnPK2zrJwS/lYRAuBPAJ4hsVcxNu0x7ypuAebTVEdSUHa0dgCfX4RL YKNpjxybq+j5a5eQGmU8tPo= =ej2t -----END PGP SIGNATURE-----
