Hi Junjian,
On 7/3/2011, at 11:12 p.m., Junjian Miao wrote:
> i want to simulate a genernal organic system with oplsaa force field, however, it
> seems to me that there isn't oplsaa ff in ambertools. how can i generate the simulation
> files using external oplsaa parameters, or other equivalent ff within ambertools?
At the moment, the OPLS-AA force field is not implemented directly in Amber. If you want to use it, you'll need to obtain the OPLS-AA parameters from another source, and write an FRCMOD file. See
http://ambermd.org/formats.html#frcmod for information on the FRCMOD file format.
Regards,
Ben Roberts
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Received on Tue Mar 08 2011 - 09:00:04 PST
