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Commit 055f8ac7 authored by cmaffeo2's avatar cmaffeo2
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Fixed twist; increased twist Lp to 90nm; increased stiffnesss of 90deg...

Fixed twist; increased twist Lp to 90nm; increased stiffnesss of 90deg crossover angle restraint; added .gitignore
parent 0c60adaa
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/*.txt
/*.psf
/*.pdb
/*.bd
\ No newline at end of file
...@@ -962,7 +962,7 @@ component "data" value 3 ...@@ -962,7 +962,7 @@ component "data" value 3
a,d = self._getCrossoverAnglesAndDihedrals() a,d = self._getCrossoverAnglesAndDihedrals()
for nodes,sep in a: for nodes,sep in a:
n1,n2,n3 = nodes n1,n2,n3 = nodes
k = (1.0/10) * 1.5 * kT * (1.0 / (1-exp(-float(sep)/147))) * 0.00030461742; # kcal_mol/degree^2 k = (1.0/2) * 1.5 * kT * (1.0 / (1-exp(-float(sep)/147))) * 0.00030461742; # kcal_mol/degree^2
angles.add( (n1.idx,n2.idx,n3.idx,k,90) ) angles.add( (n1.idx,n2.idx,n3.idx,k,90) )
...@@ -1001,8 +1001,8 @@ component "data" value 3 ...@@ -1001,8 +1001,8 @@ component "data" value 3
t0 = sep*(360.0/10.5) t0 = sep*(360.0/10.5)
if isFwd2: t0 -= 120 if isFwd1: t0 -= 120
if isFwd1: t0 += 120 if isFwd2: t0 += 120
t0 = t0 % 360 t0 = t0 % 360
......
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