Author Topic: Manual, tutorial and post-analysis tools for (MD) frog module  (Read 6428 times)

vvallet

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Manual, tutorial and post-analysis tools for (MD) frog module
« on: November 07, 2012, 10:26:07 PM »
Are there more detailed manual and tutorial of the (MD) frog module than the very condensed pages present in the current Turbomole Manual?

Is there also other post-analysis tools (apart from log2eg) to analyze the trajectories (bond distances, angles, radial distribution functions)?

Thanks a lot, Valérie

Arnim

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Re: Manual, tutorial and post-analysis tools for (MD) frog module
« Reply #1 on: November 08, 2012, 12:42:05 PM »
Hi Valérie,

you could use the 'evalgrad' tool to monitor distances or angles.
I don't know of a tool for radial distribution function or a more detailed tutorial, but it would indeed be interesting to have that.

Cheers,

Arnim

vvallet

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Re: Manual, tutorial and post-analysis tools for (MD) frog module
« Reply #2 on: November 13, 2012, 02:45:05 PM »
Thanks Arnim for your answer. Can't one get access to a more detailed manual from the others of that code? Who would be the person to contact to get help?