Hi,
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.
We are currently working on an update to rectify this error now.
Callum
________________________________________
From: amber-bounces.ambermd.org [amber-bounces.ambermd.org] on behalf of jfloresc.andrew.cmu.edu [jfloresc.andrew.cmu.edu]
Sent: 08 January 2013 21:54
To: amber.ambermd.org
Subject: [AMBER] GAFFlipid FF concern
Hello All,
I have found what I believe it is a typo on GAFFlipid.frcmod, please
correct if I am wrong. The mass of hydrogen atom type 'hl' is typed as
1.088 an it is claimed to be equal to GAFF atom type 'hc', which has mass
1.008.
I wonder if this issue has any significant effect on reported simulations
and conclusions of [Dickson, C.J., et al. Soft Matter (2012)]. So far,
this typo is repeated in DOPC, DPPC and POPC zip files.
Best,
Jose
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Received on Wed Jan 09 2013 - 06:30:06 PST
