Re: CCL:Monte Carlo,again...

[hurst-0at0-hyper.hyper.com (Graham Hurst)]

 Phil Xiang <xiang-0at0-auriga.rose.brandeis.edu> asks:
 > Let me be more specific. I want to use Monte Carlo method to sample the
 > conformational space of a small drug molecule to find the global and local
 > minima. The molecular mechanics programs I have are AMBER and CHARMM, none
 of
 > which came with Monte Carlo utility.
 The combination of HyperChem and ChemPlus can be used for Monte Carlo
 conformational searches for low energy conformations, using MM+ (extension
 of MM2), AMBER, CHARMM, or OPLSA molecular mechanics force fields or CNDO,
 INDO, INDO/1, INDO/S, MINDO/3, MNDO, AM1 or PM3 semi-empirical quantum
 mechanics to define the potential surface.  For rings it uses the TFLEX
 algorithm of Istvan Kolosovary and Wayne Guida, and has no software
 limitations on the number of torsions that can be varied.  There are
 several options for search methodology and testing for duplication of
 conformations (including automatically determining equivalent atom
 orderings).
 They are both commercial products (academic prices for HyperChem and ChemPlus
 are US$ 995 and US$ 495 respectively) that run on PCs with Windows, and I
 have a very vested interest - I wrote the conformational search module in
 ChemPlus and have been a HyperChem developer since '88!  To get more info,
 send email to info-0at0-hyper.com.
 In the DOS/Windows world there are two other programs I can think of that
 might fulfill your need.  One that has been advertised recently is
 PowerSearch by Tripos, which uses the Tripos force field and I don't think
 that it can handle rings.  I think that PC Model by Serena can also do
 Monte Carlo conformational searches, using their MMX force field.
 Hope this helps,
 Graham Hurst
 ------------
 Graham Hurst
 Hypercube Inc, 7-419 Phillip St, Waterloo, Ont, Canada N2L 3X2 (519)725-4040
 internet: hurst-0at0-hyper.com