Hi Bill,
I wasn't talking about parm.dat or frcmod files, but rather the final
prmtop. As it happened, the improper dihedrals I added I couldn't
specify there anyway; they're the ones I emailed the list about the
other day which span residue boundaries in unconventional ways.
Sorry for any confusion.
Cheers,
Ben
On 17/6/2009, at 1:56 p.m., Bill Ross wrote:
>> my solution was to reverse the atom index order in the dihedral
>
> I believe that with impropers the 3rd atom needs to be the central
> one, at least in parm.dat/frcmod files. So I would maintain this
> convention.
>
> Bill
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Received on Mon Jul 06 2009 - 09:56:42 PDT
