[gmx-users] widom in Gromacs

Berk Hess gmx3 at hotmail.com
Mon Nov 12 11:50:18 CET 2007

>From: Argyrios Karatrantos <argyriosk at yahoo.com>
>Reply-To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>To: gmx-users at gromacs.org
>Subject: [gmx-users] widom in Gromacs
>Date: Mon, 12 Nov 2007 02:00:42 -0800 (PST)
>Hi all,
>   is it feasible to implement the widom method in Gromacs in a system
>  of Lennard-Jones chains,
>     in other words to insert a molecule chain and calculate the
>  difference of DeltaU=U(N+1)-U(N) ?
>     if it is feasible how this can be implemented
>     thanks all of you

Gromacs 3.3 can insert single atoms.
Gromacs 4.0 will be able to insert molecules, including random rotation.

But when you say chain, it sounds like you want to insert something
quite big. This will never be feasible with Widom test particle insertion.


Play online games with your friends with Messenger 

More information about the gromacs.org_gmx-users mailing list