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