[gmx-users] dihedraltypes for Octane vs Decane
yinanhu360 at gmail.com
Sat Feb 16 05:06:24 CET 2013
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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