[X-plor] defining my own energy functions?

rcb brasier at gmail.com
Sat Aug 12 01:09:01 EST 2006


Hello all,

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 of our own design. 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? Is there a way to get enough state information
from XPLOR-NIH to write some type of wrapper that implements these
algorithms, if I can't make this functionality directly interface with
XPLOR-NIH?

If I have to write my own, does anyone have any experience with adding
functionality to this package they could pass on to me?

Thank you very much,
Rob B.



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