From 556f92cbe571172cef4cec1fdea57bab19523e79 Mon Sep 17 00:00:00 2001
From: sjplimp
# Table of the potential and its negative derivative-DIH_TABLE1 (keyword is the first text on line) +
DIH_TABLE1 (keyword is the first text on line) N 30 DEGREES (N, NOF, DEGREES, RADIANS, CHECKU/F) (blank line) 1 -168.0 -1.40351172223 -0.0423346818422 2 -156.0 -1.70447981034 -0.00811786522531 3 -144.0 -1.62956100432 0.0184129719987 -: : : - -30 180.0 -0.707106781187 -0.0719306095245 +... +30 180.0 -0.707106781187 -0.0719306095245# Example 2: table of the potential. Forces omitted
DIH_TABLE2 N 30 NOF CHECKU testU.dat CHECKF testF.dat
-1 -168.0 -1.40351172223 +1 -168.0 -1.40351172223 2 -156.0 -1.70447981034 3 -144.0 -1.62956100432 -: : - -30 180.0 -0.707106781187 +... +30 180.0 -0.707106781187A section begins with a non−blank line whose 1st character is not a "#"; blank lines or lines starting with "#" can be used as comments diff --git a/doc/dihedral_table.txt b/doc/dihedral_table.txt index 4f6f1f82a2..5acf1d715e 100644 --- a/doc/dihedral_table.txt +++ b/doc/dihedral_table.txt @@ -72,7 +72,7 @@ N 30 DEGREES (N, NOF, DEGREES, RADIANS, CHECKU/F) 1 -168.0 -1.40351172223 -0.0423346818422 2 -156.0 -1.70447981034 -0.00811786522531 3 -144.0 -1.62956100432 0.0184129719987 -: : : : +... 30 180.0 -0.707106781187 -0.0719306095245 :pre # Example 2: table of the potential. Forces omitted @@ -83,7 +83,7 @@ N 30 NOF CHECKU testU.dat CHECKF testF.dat 1 -168.0 -1.40351172223 2 -156.0 -1.70447981034 3 -144.0 -1.62956100432 -: : : +... 30 180.0 -0.707106781187 :pre A section begins with a non−blank line whose 1st character is not a