MM parameter development
I'm looking for some info and/or code to help automate the development of
forcefield parameters. Given a set of x-ray or NMR structures and/or results
from ab initio calculations are there programs that can automate the
development of parameters for a given forcefield, ie eq bondlengths, angles,
stretching constants etc... Any pointers would be greatly appreciated. (I'm
getting tired of doing this by hand, there must be a better tool somewhere !)
thanks,
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* David E. Reichert, Ph.D. *
* Mallinckrodt Inst. of Radiology *
* Div. Radiological Sciences, *
* Washington University School of Medicine *
* 510 S. Kingshighway Blvd., Campus Box 8225 *
* St. Louis, MO 63110 *
* *
* phone: (314)362-8461 *
* fax: (314)362-9940 *
* e-mail: reichertd[ AT ]mirlink.wustl.edu *
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