[gmx-users] Force components on ATOM XX

Mark Abraham Mark.Abraham at anu.edu.au
Thu Jul 14 19:06:43 CEST 2011

On 14/07/2011 9:31 PM, nahren manuel wrote:
> Dear Gromacs Users,
> Is it possible to get the forces (components, x,y, z) acting on each 
> atom from the simulation  or from the rerun.

Sure. Check out nstfout in chapter 7 of the manual, and g_traj -h.


> I need them to calculate the Hessian
> Similar to
> http://www.sciencedirect.com/science/article/pii/S0006349507715989
> Best,
> nahren

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