AMBER Archive (2004)

Subject: AMBER: About the Amber constraint constant

From: Yuhui Cheng (amberuser3_at_yahoo.com)
Date: Sun Aug 15 2004 - 03:12:50 CDT

Hi,
     When Sander set the harmonic constraint using NMR metnod, Dr. Alan Grossfield mentioned in his WHAM program that the constraint energy should be "E=k*(x-x0)^2" instead of "E=(1/2)*k*(x-x0)^2". I checked the fortran source code "_disnrg.f" in the $AMBERHOME/src/sander/ and found that the comments line use the formula "E=(1/2)*k*(x-x0)^2" but the program line neglected the "1/2". Is my understanding correct?
 
Thanks,
Yuhui

                
---------------------------------
Do you Yahoo!?
New and Improved Yahoo! Mail - 100MB free storage!
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu