diff --git a/.gitignore b/.gitignore new file mode 100644 index 0000000000000000000000000000000000000000..b2f9571aa2b37baf9283524aacdb0cfb962d921b --- /dev/null +++ b/.gitignore @@ -0,0 +1,4 @@ +/*.txt +/*.psf +/*.pdb +/*.bd \ No newline at end of file diff --git a/beadModel.py b/beadModel.py index 524314552018bd8e6e4376f0d12892a678ff841d..f6ce3039e768b161802875872f72e94bc99b4de1 100644 --- a/beadModel.py +++ b/beadModel.py @@ -962,7 +962,7 @@ component "data" value 3 a,d = self._getCrossoverAnglesAndDihedrals() for nodes,sep in a: 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) ) @@ -1001,8 +1001,8 @@ component "data" value 3 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