>From gaff.dat:
h3 1.008 0.135 H bonded to aliphatic carbon with 3
electrwd. group
h4 1.008 0.135 H bonded to non-sp3 carbon with 1
electrwd. group
h5 1.008 0.135 H bonded to non-sp3 carbon with 2
electrwd. group
This sounds just like a formyl hydrogen (h4).
All the best,
Jason
On Mon, Oct 18, 2010 at 6:36 AM, Carter M.K. <mkc1g09.soton.ac.uk> wrote:
> Hi,
>
> I am studying QM/MM simulations at the University of Southampton and I am
> currently having a bit of trouble with antechamber not obtaining the correct
> parameters for certain compounds. All of these compounds contain formyl
> groups, which antechamber assigns incorrectly. Antechamber assigns the
> hydrogen of the formyl group as a h4 hydrogen. This cannot be the case as
> this atom type is for aromatic hydrogens with 4 electron withdrawing groups.
> I have attached an example molecule with its PDB, prepi and frcmod files. I
> think I am using the latest version so this is quite odd and I could use
> some help.
>
> Thanks
>
> Michael Carter
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>
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-4032
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Received on Mon Oct 18 2010 - 05:00:05 PDT
