Just correction, I did not do the work. MengJuei and Arunima did most of
the work. I merged their code.
yong
On 11/7/11 11:54 AM, "David A Case" <case.biomaps.rutgers.edu> wrote:
>On Mon, Nov 07, 2011, Ben Roberts wrote:
>>
>> So then, what (if anything) is to be done, and who's to do it? That
>> seems to me to be the crucial question. Do we try to answer it on the
>> list, or wait until January?
>
>Seems to me Yong is doing it:
>
>commit e7290894585886f8af70a7f64363139b6bdf4a35
>Author: Yong Duan <duan.ucdavis.edu>
>Date: Sun Nov 6 01:10:21 2011 -0700
>
> Changes to accommodate
> scee/scnb in both amber and glycam formats
> cmap,
> dipole damping factor (Thole model),
> moved IPOL to parmxx.dat/frcmod.dat
> added brief help information
> added "showdefault" command.
>
> MengJuei Hsieh did most of the work.
> Arunima Singh (UGA) coded scee/scnb for glycam.
>
> modified: amber.c
> modified: atom.c
> modified: atom.h
> modified: basics.c
> modified: build.c
> new file: cmap.h
> modified: commands.c
> modified: defaults.h
> modified: helptext.text
> modified: model.c
> modified: parmSet.c
> modified: parmSet.h
> modified: tools.c
> modified: unitio.c
> modified: xaAtomParmTable.c
> modified: xaImproperParmTable.c
> modified: xaTorsionParmTable.c
>
>But maybe (probably) I don't understand the question being asked here.
>
>...dac
>
>
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Received on Mon Nov 07 2011 - 14:00:03 PST
