On Mon, Oct 03, 2011, Peter Eastman wrote:
>
> Is 99SBnmr supposed to be based on 99SBildn and include all the
> parameter modifications in it? If so, then leaprc.ff99SBnmr should
> include frcmod.ff99SBildn. If not, it should use the non-ildn lib
> files.
There is no mention of ildn (as far as I can see) in the ff99SBnmr paper or
supplementary material. You might contact Prof. Bruschweiler to see if he has
any experience or comments on this.
However, given the paper, you are correct: the leaprc file for ff99SBnmr
should just load the original all_amin94.lib (etc.) libraries. I'll post a
patch for this.
Thanks for pointing this out!....dac
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Received on Tue Oct 04 2011 - 05:30:03 PDT
