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Hello Rob-- > > I'm trying to do Cartesian space minimization and molecular dynamics on a > pre-existing structure. However, my group wants to use 2 of our own energy > functions: a distance constraint based energy function and another > continuous function. Is there a way to write a 'module' or something that > will interface with the dynamics verlet, or is included with the flags > include <etc> statement? Is there some other way to do this? This can be done by writing a new potential energy function. This can be written in Fortran, C++, or Python. For the Fortran or C++ interfaces you will need access to the full source code. Potential terms written in Python should either be for development purposes, or computationally quite inexpensive, as it's much slower than a compiled language. Please contact me for further details. best regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.3 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8 <http://mailcrypt.sourceforge.net/> iD8DBQFE4JOHPK2zrJwS/lYRAqluAJ4hWhe+7wiVTJ1rQjAduY665F1QYACfS488 CMRt8BzE0esVkss5W2MH3aE= =Evbt -----END PGP SIGNATURE-----
