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Re: [lammps-users] GAFF Preparation for LAMMPS
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Re: [lammps-users] GAFF Preparation for LAMMPS


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Sat, 4 Nov 2017 03:13:41 -0400



On Fri, Oct 27, 2017 at 8:49 PM, MD Simulation <mdsimulationgroup@...24...> wrote:
Hello,

Does anyone have much experience preparing LAMMPS input using the General Amber Force Field?  Does anyone have a few commands, to get ne started, using Antechamber that would assign atomtypes and force field parameters for an XYZ file (Axel?)?

​the first part of your question is a question to the Amber community and for the documentation of the Amber/GAFF force field.
as for converting from Amber format to LAMMPS, please have a look at ParmEd or rather InterMol (​ https://github.com/shirtsgroup/InterMol ,  which uses ParmEd)

axel.


 

Thanks for the help
Carrie

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--
Dr. Axel Kohlmeyer  akohlmey@...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.