[gmx-users] Fwd: calculation of forces during a trajectory
mgang at pob.huji.ac.il
Tue Mar 8 13:35:26 CET 2005
Dear Dr. Hess,
Thank you for your kind reply.
I just wanted to ask two more questions.
1) How do i set the LJ parameters to 0 ?
2) How do i set the bonded parameters of water molecules to 0?
Thanks in Advance,
On Mar 8, 2005, at 11:06 AM, Berk Hess wrote:
>> 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
>> Hi everybody,
>> I wanted to list the coulombic forces on a particular atom during an
>> 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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