[gmx-users] dg/dl unit
gmx3 at hotmail.com
Thu Nov 3 09:37:11 CET 2005
>From: "rob yang" <nextgame at hotmail.com>
>Reply-To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>To: gmx-users at gromacs.org
>Subject: [gmx-users] dg/dl unit
>Date: Wed, 02 Nov 2005 17:06:38 -0600
>I am just wondering what the units for dg/dl mean in a free energy
>perturbation run. I get a graph of dG/dl (KJmol-1nm-2l-1) vs time (ps).
>Now, ideally i want KJmol-1lambda-1 vs lambda graph so that i can integrate
>it to get back a value that is KJ/mol.
>I am just wondering what (nm-2l-1) unit means and if it is related to ps as
This was an error, it should be KJmol-1lambda-1 (the data is correct).
This has been corrected in Gromacs 3.3.
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