Re: [AMBER] Force field modifications

From: David Case <>
Date: Fri, 6 Jan 2017 17:38:14 -0500

On Fri, Jan 06, 2017, Jonathan Huihui wrote:
> atom types are in the IAC() array, so if you know which atom numbers are
> protein and which are water oxygen, you can directly index the CN1 and CN2
> elements using the info shown in that section I quoted before.

Somewhat simpler: look at the printLJTypes, changeLJPair and changeLJSingleType
commands in parmed. These allow you to examine and modify LJ parameters with
a pretty intuitive interface.


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Received on Fri Jan 06 2017 - 15:00:03 PST
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