[gmx-users] Fwd: calculation of forces during a trajectory
gmx3 at hotmail.com
Tue Mar 8 10:06:11 CET 2005
>From: Michael <mgang at pob.huji.ac.il>
>Reply-To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>Subject: [gmx-users] Fwd: calculation of forces during a trajectory
>Date: Tue, 8 Mar 2005 10:36:02 +0200
>I wanted to list the coulombic forces on a particular atom during an MD
>run as a function of time.
>I searched in the manual and archive of the mailing group and did not
>find how to achieve this.
>I just found how to list the total force on a particular atom but not
>the coulombic force alone.
You can not have access to the coulombic force alone.
The only way is to get is forces is mdrun -rerun on the trajectory
that you have produced with a normal mdrun.
For the rerun you will have to use a topology with all bonded and LJ
parameters set to 0.
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