On Mon, Feb 14, 2011, Tan Yaw Sing wrote:
>
> I created prmtop files using the new ff99SBildn force field and used them as
> input for mm_pbsa.pl and MMPBSA.py. The calculation stalls for MMPBSA.py
> and gives an error that says that nmode is not working properly for
> mm_pbsa.pl. I looked through the output files and found a line that said
> "DIHEDRAL ANGLE ERROR".
This is because the ILDN force field introduced (for the first time in "Amber"
history) a 5-fold torsional term.
We are working on a fix. Jason: can you check the changes in commit
7be394c7a7 ? This applies a fix (I hope!) to what you did in sff2.c, and then
adds the some functionality to eff.c (in sff) and ephi.f (in nmode). Please
double-check my math...thanks....dave
....dac
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Received on Mon Feb 14 2011 - 12:00:04 PST
