Re: [AMBER] a question about using oplsaa ff in amber

From: Ben Roberts <ben.roberts.geek.nz>
Date: Tue, 8 Mar 2011 11:44:05 -0500

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
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