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Hello Raik-- > 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... > Sorry, I really haven't tried to do this sort of calculation. Are you going to account for the solvent in some way? best regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.9 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8+ <http://mailcrypt.sourceforge.net/> iEYEARECAAYFAkpg4w8ACgkQPK2zrJwS/lafVwCeKtPYjNPuMNAos3FyNE1VD/K0 tJAAnR0CTmXeUx/bkGB7A8wzxHLU/6Ru =sGpc -----END PGP SIGNATURE-----
