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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10118 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2013-06-27 22:48:27 +00:00
parent 38112d0063
commit 4da20dce99
30 changed files with 883 additions and 571 deletions
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4
lib/colvars/colvarcomp_angles.cpp
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@ -77,7 +77,7 @@ void colvar::angle::calc_gradients()
{
cvm::real const cos_theta = (r21*r23)/(r21l*r23l);
cvm::real const dxdcos = -1.0 / std::sqrt (1.0 - cos_theta*cos_theta);
dxdr1 = (180.0/PI) * dxdcos *
(1.0/r21l) * ( r23/r23l + (-1.0) * cos_theta * r21/r21l );
@ -246,7 +246,7 @@ void colvar::dihedral::calc_gradients()
cvm::real rA = A.norm();
cvm::rvector B = cvm::rvector::outer (r23, r34);
cvm::real rB = B.norm();
cvm::rvector C = cvm::rvector::outer (r23, A);
cvm::rvector C = cvm::rvector::outer (r23, A);
cvm::real rC = C.norm();
cvm::real const cos_phi = (A*B)/(rA*rB);