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On 14/07/2011 9:31 PM, nahren manuel wrote:
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<div>Dear Gromacs Users,</div>
<div>Is it possible to get the forces (components, x,y, z)
acting on each atom from the simulation or from the rerun. <br>
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Sure. Check out nstfout in chapter 7 of the manual, and g_traj -h.<br>
<br>
Mark<br>
<br>
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<div>I need them to calculate the Hessian</div>
<div>Similar to <br>
</div>
<div><a class="moz-txt-link-freetext" href="http://www.sciencedirect.com/science/article/pii/S0006349507715989">http://www.sciencedirect.com/science/article/pii/S0006349507715989</a></div>
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<div>Best,<br>
</div>
<div>nahren</div>
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