Re: [AMBER] GAFFlipid FF concern

From: David A Case <case.biomaps.rutgers.edu>
Date: Wed, 9 Jan 2013 13:38:54 -0500

On Wed, Jan 09, 2013, Dickson, Callum wrote:
>
> We have recently been made aware of this error (it was a typo
> unfortunately). Correcting the hydrogen mass somewhat drops the area per
> lipid further from experiment.

This might be caused by incomplete equilibration. In classical dynamics,
configurational averages (such as the area per lipid) are independent of
atomic masses.

...dac


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Received on Wed Jan 09 2013 - 11:00:03 PST
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