[gmx-users] dihedraltypes for Octane vs Decane

Yinan Hu yinanhu360 at gmail.com
Sat Feb 16 05:03:00 CET 2013

Dear all,

I am trying to use Ryckaert-Bellemans Dihedrals for Octane. The
problem isthat I do not find any reference about c0,
c1, c2, c3, c4,c5 I should use for octane.

I know those values for Decane are
[ dihedraltypes ]
  CH2  CH2   3   9.2789   12.156  -13.120 -3.0597 26.240 -31.495

So my question is if I can directly use the same values above and apply it to
octane? How those values change as alkane type change?



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