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Hello Benjamin-- > how do i implement custom energy functions in xplor like the ones you > in- or exlude with the vdw / elec / ... flags? i know that there's the > possibility to go into full source and implement C++ or fortran > function, but for the time being i would like to go for the python > scripted version before doing it in C++. > There's an example of the implementation of a simple potential in Python in the tutorial at http://nmr.cit.nih.gov/xplor-nih/doc/current/python/tut.pdf Python ebergy terms are best used directly from the Python interface. After perusing the example, please let me know if you have further questions. thanks-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.9 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8+ <http://mailcrypt.sourceforge.net/> iD8DBQFIotOUPK2zrJwS/lYRAs1TAJwK4xMSiYw5AKZwtPlqo+HDAjLO2QCfUeq8 OxoQeAahW7wpGGzkiCxf2Bo= =djTR -----END PGP SIGNATURE-----
