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Hello Lei-- > I am encountering a problem when I used the same script under different > versions of xplor-nih. The script works fine under version xplor 2.18 but > crashes under xplor 2.20. The program consistently outputs "IVM error: > small timestep" after cooling step. The energies calculated in the two > simulation (only different in the version of xplor-nih) differs a lot. I > assume some potential might have changed the default parameters. We do not > know how to fix the problem of "small timestep". I appreciate anyone > sharing their ideas. How does 2.21 work? You'll need to provide more detail of your script for me to start debugging this. best regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.9 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8+ <http://mailcrypt.sourceforge.net/> iD8DBQFJG0eoPK2zrJwS/lYRAl5dAJ4jky5GP/EdQCOPRGNpjN3v5f/krwCdGeWj jXmW/JUClRNkECSdqWDJBIo= =P/6u -----END PGP SIGNATURE-----
