Topology and parameter files

Jodi Lubetsky jodi at PHARM.MED.YALE.EDU
Mon Nov 30 20:20:17 EST 1998


I am working on a crystal structure of hydroxyphenylpyruvate complexed to a
protein.  I used xplo2d to generate my topology and parameter files for HPP,
yet i am having some difficulties.  HPP remains planar, even after rounds of
positional refinement.  Is there a way to change the topology and parameter
files such that the molecule is free to rotate about its single bonds?

Thanks in advance,
Jodi



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