user defined energy terms??

Matthew Pugmire pugmire at BIO.CORNELL.EDU
Fri Dec 6 14:36:43 EST 1996


I am interested in using XPLOR to do some molecular dynamics simulations
using the methods outlined by Guilbert et al. (Computer Physics Communications
91 (1995) p. 263-273) where large amplitude motions of proteins can be simulated
by using a mass weighted rms distance resraint as part of the energy function.
Does XPLOR allow for additional user-defined energy terms?  Does anyone have
any experience with this?  Is there another program that would be better suited
to this type of application than XPLOR?

thanks for any info
matt pugmire
cornell university
pugmire at bio.cornell.edu



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