-----BEGIN PGP SIGNED MESSAGE----- Hash: SHA1
Hello David-- > I have a question regarding setting parameter values such as force > constants in the python version. I'd like to do a minimization of an > existing structure (or a water refinement of a structure). How do I > start the minimization with the same force constants as a previous > annealing run ended with? For example, I can run anneal.py from > eginput/gb1. If I then modify anneal.py to read in one of the > calculated structures, comment out all of the dyn.run and cool.run > statements, prepend FinalParams (rampedParams) to min.run, I get > entirely different energies than I would expect from just > re-minimizing. > Without a concrete example of a script, I can't say precisely what's going on. Taking a look at the *analysis.py scripts may help. best regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.9 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8+ <http://mailcrypt.sourceforge.net/> iD8DBQFJhyszPK2zrJwS/lYRAgqhAJ9CnLsTNk6b9BKvwMJ292cJlsazXACbB9rS yMvifuoh7lQ2TqeZY58LzSw= =XnQZ -----END PGP SIGNATURE-----
