VMD-L Mailing List

From: Justin Gullingsrud (justin_at_ks.uiuc.edu)
Date: Fri Aug 29 2003 - 23:04:00 CDT

Hi,

This can be done with the pairInteraction set of options in NAMD 2.5b2
and newer (maybe even newer). Check the User's Guide for details.

Justin

On Thursday, August 28, 2003, at 01:04 PM, Ioana Cozmuta wrote:

> Hi,
>
> I have an ion inside a protein and a solvent bath and I want to get:
> 1. the total force on the ion originating from the protein and
> separately from
> the solvent
> 2. The component of the forces along the z axis
> 3. The direction of the force from the protein and the solvent ( I
> want to
> see where the forces are pointing to)
>
> I was thinking to do a single point calculation for different frames
> in my
> trajectory but I do not know how to extract the matrix with the vector
> components of the force.
>
> Any suggestion/help would be welcomed!
>
> THanks a lot in advance,
> Ioana