[gmx-users] Re: Help needed with ACPYPI

Alan alanwilter at gmail.com
Tue Jul 20 16:23:29 CEST 2010

Hi there,

I didn't have time to improve opls generation in ACPYPE. I need to put a
Wiki about it for the moment, but to get the Opls atomtypes, use MKTOP:

Good luck,


On Tue, Jul 20, 2010 at 14:42, <gmx-users-request at gromacs.org> wrote:

> Hello all
> I want to study protein-ligand using OPLS ff of Gromacs. For Ligand
> topology
> preparation, I am using ACPYPI where I am getting "9 opls_x     1   <1>
> C9__    9     0.056600      0.00000 ; qtot -0.253" in .itp file of ligand.
> And thus, atomtype opls_x is not recognised which leads to falal error....
> This C9 is of the form R1=C9H-R2 for which I also searched the
> ffoplsaa.atp,
> but did not get any luck.
> Hope I made myself clear..
> Any help will be highly appreciated.

Alan Wilter S. da Silva, D.Sc. - CCPN Research Associate
Department of Biochemistry, University of Cambridge.
80 Tennis Court Road, Cambridge CB2 1GA, UK.
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