[gmx-users] Force components on ATOM XX
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
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users