From: maria goranovic (mariagoranovic_at_gmail.com)
Date: Tue Jun 26 2007 - 10:31:58 CDT
Hi,
I am trying to use abf to constrain dihedrals using the coordinate dummy
feature as suggested by Jerome Henin earlier.
http://www.ks.uiuc.edu/Research/namd/mailing_list/namd-l/6083.html
However, after a few steps, NAMD crashes giving me an error "force not a
vector". I also tried the file forces.tcl in the following thread, but that
does not help.
http://www.ks.uiuc.edu/Research/namd/mailing_list/namd-l/3043.html
I am using a total of 48 dihedral restraints. Here is the core of my abf
script:
###################
abf coordinate dummy
abf restraintList {
d1 {dihe {PRO1 195 C} {PRO1 196 N} {PRO1 196 CA} {PRO1 196
C} 30 -60}
d2 {dihe {PRO1 196 N} {PRO1 196 CA} {PRO1 196 C} {PRO1 197
N} 30 -45}
d3 {dihe {PRO1 196 C} {PRO1 197 N} {PRO1 197 CA} {PRO1 197
C} 30 -60}
d4 {dihe {PRO1 197 N} {PRO1 197 CA} {PRO1 197 C} {PRO1 198
N} 30 -45}
d5 {dihe {PRO1 197 C} {PRO1 198 N} {PRO1 198 CA} {PRO1 198
C} 30 -60}
..
..
}
###################
Thank you
-Maria
Maria G.
Technical University of Denmark
Copenhagen
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