Re: [AMBER] new force field ff99SBildn not supported for normal mode analysis in amber11

From: case <>
Date: Mon, 14 Feb 2011 14:54:52 -0500

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 and The calculation stalls for
> and gives an error that says that nmode is not working properly for
> I looked through the output files and found a line that said

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

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Received on Mon Feb 14 2011 - 12:00:04 PST
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