TURBOMOLE Users Forum

TURBOMOLE Modules => Jobex: Structure Optimization and Molecular Dynamics => Topic started by: vvallet on November 07, 2012, 10:26:07 PM

Title: Manual, tutorial and post-analysis tools for (MD) frog module
Post by: vvallet 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

Title: Re: Manual, tutorial and post-analysis tools for (MD) frog module
Post by: Arnim 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

Title: Re: Manual, tutorial and post-analysis tools for (MD) frog module
Post by: vvallet 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?