Re: [AMBER] tleap: opls-ua parm for an arbitrary molecule

From: David A Case <>
Date: Tue, 17 May 2016 11:47:57 -0400

On Tue, May 17, 2016, Ekaterina Ratkova wrote:
> Please, let me know if there is an easy way to modify the opls_parm.dat
> file with OPLS-UA parameters (/amber14/dat/leap/parm/) and make it
> possible to use it for an arbitrary molecule (not only for proteins as
> it is realized at the moment).

We have no way to do this with Amber; not also that the OPLS-UA parameters
are very old ones. If you want to apply OPLS like parameters to arbitrary
molecules, code from either the Jorgensen group or from Schrodinger is
probably the best way to go.

The only "Amber" approach to general molecules is via antechamber and gaff2.


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Received on Tue May 17 2016 - 09:00:04 PDT
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