Hi there, Charles at schwieters.org wrote: > The default settings for the Python interface are for structure > determination calculations- they are not appropriate for realistic MD > calculations. Moreover, you will need some description of the solvent to > obtain qualitatively realistic results. You will probably want to > replace the RAMA term with the DIHE term. You should not want to call > massSetup().
our IVM dynamics is, in principal, working now and I am trying to make the motions a bit more realistic. Are there any example scripts (python or classic) that use IVM for non-restrained dynamics (if possible with Langevin heat coupling)? I have many scripts with param19 based setup for cartesian MD but param19 may not be the best parameters for IVM... Otherwise I'll try to start from the examples in eginput/protG Thanks and best regards, Raik > -----BEGIN PGP SIGNATURE----- > Version: GnuPG v1.4.9 (GNU/Linux) > Comment: Processed by Mailcrypt 3.5.8+ <http://mailcrypt.sourceforge.net/> > > iEYEARECAAYFAkpbpIcACgkQPK2zrJwS/lZudwCcCntYixPwtp4Czs3q7UGXY1xi > KJsAn0JmBdIpEaxmboA+Q6V7YJ4Uxkt1 > =a4lr > -----END PGP SIGNATURE----- > -- ________________________________ Dr. Raik Gruenberg http://www.raiks.de/contact.html ________________________________
