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Usage: pdbChargeFit
Options:
- [-i[nput]f[ixed pdb] InFix (NULL )] :Essential :InputFixedPdbFile
- [-i[nput]m[oved pdb] InMove (NULL )] :Essential :InputMovedPdbFile
- [-o[utput] OutTxt (NULL )] :Essential :OutputTextFile
- [-s[ymmetry of helix(degree/A)]symmetry (0.47096 )] :Optional :default: 13/28
- [-zmin zmin (-28 )] :Optional :minimum z
- [-zmax zmax (28 )] :Optional :maximum z
- [-zDel[ta] zDel (1 )] :Optional :delta z
- [-mind[istance] mind (1 )] :Optional :set atoms distance to mind
- [-maxd[istance] maxd (5 )] :Optional :ignore atoms distance
- [-a[xis coordinate] axisX (70 )axisY (70 )] :Optional :(x, y)
- [-c[onfig] configFile (NULL )] :Optional :ConfigurationFile
- [-m[ode] mode (0 )] :Optional :Mode
+ [-i[nput]f[ixed pdb] InFix (NULL ).as(inFile ) ] :Essential :InputFixedPdbFile
+ [-i[nput]m[oved pdb] InMove (NULL ).as(inFile ) ] :Essential :InputMovedPdbFile
+ [-o[utput] OutTxt (NULL ).as(outFile ) ] :Essential :OutputTextFile
+ [-s[ymmetry of helix(degree/A)]symmetry (0.47096 ).as(Real ) ] :Optional :default: 13/28
+ [-zmin zmin (-28 ).as(Real ) ] :Optional :minimum z
+ [-zmax zmax (28 ).as(Real ) ] :Optional :maximum z
+ [-zDel[ta] zDel (1 ).as(Real ) ] :Optional :delta z
+ [-mind[istance] mind (1 ).as(Real ) ] :Optional :set atoms distance to mind
+ [-maxd[istance] maxd (5 ).as(Real ) ] :Optional :ignore atoms distance
+ [-a[xis coordinate] axisX (70 ).as(Real )
+ axisY (70 ).as(Real ) ] :Optional :(x, y)
+ [-c[onfig] configFile (NULL ).as(inFile ) ] :Optional :ConfigurationFile
+ [-m[ode] mode (0 ).as(Integer ) ] :Optional :Mode
----- Algorythm -----
score = Sum(1/SQR(length))
, where length is the set of length between charged atoms