[AMBER] TI data collection of DU/Dlambda at constant volume

From: Debarati DasGupta <debarati_dasgupta.hotmail.com>
Date: Tue, 7 Jan 2020 17:00:20 +0000

Hi All,

In the 3 papers I read, the authors have always used 10-20ns of constant volume (NVT) productions to perform GPU-accelerated TI runs on AMBER. Any specific reason for doing NVT to collect the DU-DLambda values and not NPT? Am I missing out on something fundamental?

Thanks

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Received on Tue Jan 07 2020 - 09:30:02 PST