On Mon, Aug 05, 2013, egeh00 wrote:
>
> In opls, the dihedral parameters are " CT CT CT CT 3 2.92880 -1.46440
> 0.20920 -1.67360 0.00000 0.00000 ; hydrocarbon all-atom"
> It's easy to change RB formulation to AmberFF parameters to "F1=1.3,
> F2=-0.05, F3=0.2, F4=0".
> So I built a frcmod file for ambertools. The main content is as below,
> c3-c3-c3-c3 2 1.300 0.000 1.000
> c3-c3-c3-c3 2 -0.05 0.000 -2.000
> c3-c3-c3-c3 2 0.200 0.000 -3.000
The value with the positive last entry must be the *last* line in a multiple
dihedral entry; you have it as the first entry.
...dac
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Received on Tue Aug 06 2013 - 05:00:03 PDT
