Dear Sir/Madam,
I would like to calculate the PMF along the 1D axis, i.e.
Receptor ---------> Drug (1D axis is considered
only)
What should I do, distance or angle or torsional restraint during the
umbrella sampling.
On the other hand, if I could like to calculate the PMF along the every
probable axis.
Drug
|
Drug <- receptor -> Drug
|
Drug
Do I only need to set the distance.restaint only?
Best regards,
Cat
_________________________________________________________________
Learn English via Shopping Game, FREE!
http://www.linguaphonenet.com/BannerTrack.asp?EMSCode=MSN06-03ETFJ-0211E
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Sun May 13 2007 - 06:07:41 PDT
