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Hello again Yi-- I now see that your message was truncated because it was too large. [ For future reference you can upload large files to http://nmr.cit.nih.gov/download.cgi after logging in.] I found the bit of your output leading up to the timestep messages: *--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.001 --* | E(kin)+E(poten)=866625976707511.000 E(kin)= 739.566 temperature= 2602.562 | | E(poten)=866625976706771.3750000 grad=248172992979956.0312500 ANGL= 13.1080158 | | BOND= 0.9199097 CDIH= 772.8630897 IMPR= 1.2111187 | | RAMA= 200.2030255 VDW= 5111.6905445 noe= 11723.1025480 | | pre=866625976688948.2500000 | *------------------------------------------------------------------------------* InternalDynamics::step: large timestep detected. Halving... So something is probably wrong with the pre setup. In SB mode, you might print the energies of each constituent PRE term and see if the problem can be isolated. Also, you may wish to start with a smaller PRE force constant for the high-temperature phase. You could add this with highTempParams.append( StaticRamp("pre.setScale( 0.001 )") ) best regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.10 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.9 <http://mailcrypt.sourceforge.net/> iEYEARECAAYFAkyHzJgACgkQPK2zrJwS/lYg0QCeJJXOvr0LbZHHLN/1hxvUmzrw MikAn3xSDa5lix7uYBqA9ZNyFxOOnw8i =H4WO -----END PGP SIGNATURE-----
