Hi,
Recently I posted a problem about the calculation of dihedral energy using
NAB to AMBER mailing list. I think I found the source of the problem
At the 458th line of eff.c:
uu = (aa * bb) - (ab * ab);
vv = (bb * cc) - (bc * bc);
uv = (ab * bc) - (ac * bb);
den = 1.0 / sqrt(uu * vv);
co = uv * den;
When 'uu' or 'vv' is 0. 'den' goes to infinity, which causes a problem. I
am not sure if this way to calculate the dihedral angle is computationally
efficient but I believe dihedral angles can be calculated using atan2
without the numerical problem. Can anybody suggest a detour for this?
--
Best,
InSuk Joung
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Received on Thu Jul 29 2010 - 15:30:04 PDT
