On Wed, Nov 13, 2019, 조준범 wrote:
>
>I want to modify gaff but I have some problem with dihedral coefficients.
>My reference uses several barrier coefficients for each dihedral type, then
>how can I match it with the format of gaff?
This looks exactly like the torsions that Amber (and gaff) already use.
Make a plot of the function you want, then experiment with how to input
that into gaff, making sure the output is what you want.
The file formats are discussed here: ambermd.org/FileFormats.php#parm.dat.
Look especially at the "inputs for dihedral parameters", and at the "PN"
parameter there.
...good luck...dac
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Received on Wed Nov 13 2019 - 05:00:02 PST
