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