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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