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Hi Greg-- thanks for the patch. > The new addUnknownAtoms function is very timely as it's exactly what I > need. I did notice a problem with it, however. In the middle of the > calculation, the program stop, claiming that it was missing an atom. I > found that by decreasing the timestep, and increasing the number of steps, > I could work around this problem. > > I also copied some code from tutorial/tidbits/sidechainbuild.inp that > should take care of the changing mass problem in addUnknownAtoms, though > I haven't tested it yet. Patch including both changes is attached. > I've worked these changes into a new version. The new function will allow algorithm parameters to be tuned by optional arguments. > One question - I think it would be useful to see the output of the > minimization in addUnknownAtoms, but when I turn on the normal output, I > get a huge number of %atom warnings about atoms being too close together. > Is there a way to shut the %atom warnings off, but preserve the rest of > the minimization output? This requires some simple changes to the Fortran source, and I've added a verbose argument to the function to enable this. It will be available in the next release. regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.2.1 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8 <http://mailcrypt.sourceforge.net/> iD8DBQFDoJX3PK2zrJwS/lYRAhufAJ9YeAKjMK6M4MCUw30WwXVlpkI4NACfb7CF 7vAApxz7TzWAlYst0vgnSqI= =w/W4 -----END PGP SIGNATURE-----
