molecular dynamics

Paul Laub laub at castor.fccc.edu
Wed Dec 18 08:17:20 EST 1991


Hello,
	I am interested in knowing whether anyone has experience 
determining peptide or protein structures using CHARMM and distance
restraints determined from NMR 2D NOESY experiments. While NMR 
derived structures are regularly the subject of articles in journals
like Biochemistry, few people I have noticed still use CHARMM. It
is difficult with the version of CHARMM (21) I have to include 
NMR-derived distance and torsion constraints.
	So my question is whether it is a better investment of my time
to abandon CHARMM for these purposes and learn to use AMBER, XPLOR,
GROMOS, or CONGEN **or** to try to make CHARMM work (though not elegantly).
CHARMM came with our molecular graphics software (Polygen's Quanta), so
I naturally started to use it. What is important to realize is that my
time is quite limited; I don't want to spend much time learning an 
new dynamics package when the familiar old one might be made to work.
	Second question: Has anyone used Robert Bruccoleri's CONGEN as
a molecular dynamics tool with the inclusion of user-defined constraints?
	Final question (naively asked): Is this the best newsgroup for
questions such as these?

Sincerely, Paul Laub
Institute for Cancer Research, Philadelphia, USA  (215)728-2748/-2840



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