Re: about abf

From: Vani Krishna (vakri2002_at_yahoo.com)
Date: Tue Sep 26 2006 - 22:41:06 CDT

Hi,
 
 in my case, I ran a series of 'serial' runs, splitting the range into several windows. so for example, I would run (assuming window size is 5 A) -10 to -5 , and then use the restart runs for the next window, -5 to 0.
 
<stting_at_mail.nankai.edu.cn> wrote: I want to compute free energy of the system by abf, I set the abf.conf file as
follows :

source /NAMD_2.6_Linux-i686/lib/init.tcl
package require abf
                                                                         
abf coordinate zCoord-1atom
                                                                         
abf abf2 149
abf abf1 {8 29 50 71 92 113 134}
                                                                         
abf dxi 0.5
abf xiMin -10
abf xiMax 22
abf outFile wb.dat
abf fullSamples 500
abf distFile wb.dist
abf dSmooth 0.4
abf applyBias yes
abf historyFile wb.history
run 100000

But now I want to use eight windows to improve sampling efficiency,how I to set
the abf.conf file? Thank you for any help!

                 
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