On Mon, Feb 23, 2026, Mandar Kulkarni wrote:
>
>
># 13-14-17-21 (53.04 degree)
>&rst
> iat = 13,14,17,21,
> r1 = 53.00, r2 = 53.02, r3 = 53.06, r4 = 53.08,
> rk2 = 1500.0, rk3 = 1500.0, ialtd=0,
>&end
Others on the list who have much more experience with dihedral scans should
chime in here. But it might be worth trying increasing the r1--r2 and
r3--r4 gaps, and/or reducing the values of rk2 and rk3.
...good luck....dac
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Received on Mon Feb 23 2026 - 09:30:02 PST
