IUBio GIL .. BIOSCI/Bionet News .. Biosequences .. Software .. FTP

[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

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.

More information about the X-plor mailing list

Send comments to us at archive@iubioarchive.bio.net