NWchem print hessian during qmd

From NWChem

Viewed 1442 times, With a total of 1 Posts
Jump to: navigation, search

Just Got Here
Threads 2
Posts 2
Hi everybody,
I'm a newby on nwchem/6.6
I would like to know if it is possible to write the hessian matrix at every timestep of a qmd calculation.

So far, I'm only able to calculate the hessian matrix on a single structure.

Thank you in advanced,

Forum Regular
Threads 1
Posts 190
The qmd module does not calculate a Hessian, so it would not be possible to output the Hessian at every step without modifying the code. I believe a better alternative is to run the qmd calculation and then use the trajectory that is output (the xyz file) to calculate the Hessian at the desired times. This would be most conveniently accomplished by making use of the geometry block's ability to read an xyz file to input coordinates:

load frame n trajectory.xyz

where n would be which coordinates in the xyz file you would want (the first set in the file being 1, the second set 2, etc.), and trajectory.xyz being your xyz file from the qmd simulation.

Edited On 9:39:46 AM PST - Mon, Nov 16th 2015 by Sean

Forum >> NWChem's corner >> NWChem functionality

Who's here now Members 0 Guests 1 Bots/Crawler 0

AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC