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: http://labmm.iq.ufrj.br/mktop/
Good luck, Alan On Tue, Jul 20, 2010 at 14:42, <gmx-users-requ...@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. >>http://www.bio.cam.ac.uk/~awd28<<
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