Re: CCL:Programs that can perform MD only in torsional space



 Richard Gillilan wrote:
 > > I want to know if there exists one program that can perform Molecular
 > > Dynamics Simulation only in torsional space.
 >
 > I think Harold Scheraga's group published such an algorithm
 > at least 6 or 8 years ago. (sorry I don't have the ref anymore).
 > I recall the theory reminded me of automatic Talyor series expansion
 methods
 > (Y.F. Chang, early 80's).
 The program is available from QCPE (qcp664).  Be careful though, we never got it
 to compile because it requires some libraries we didn't have (and they cost $$).
 Cheers
 Michael
 --
 Michael Dooley PhD
 Centre for Drug Design and Development
 The University of Queensland
 Brisbane Qld 4072 Australia
 m.dooley - at - mailbox.uq.edu.au