From: Argyrios Karatrantos <[EMAIL PROTECTED]>
Reply-To: Discussion list for GROMACS users <[email protected]>
To: [email protected]
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
regards
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.
Berk.
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