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Messages - debelan1

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Input files and parameters / Use of dreiding force field
« on: February 17, 2021, 05:53:36 PM »
Has anyone had the opportunity to use the dreiding force filed with RASPA?  If so, would it be possible to post some simple examples of your input files?  Many thanks!

Input files and parameters / Re: Density histograms
« on: February 17, 2021, 05:46:06 PM »
I have also tried to use this function without sucess.  This function is listed in the RASPA manual on page 30:

ComputeDensityHistograms [yesjno]
Sets whether or not to compute a density histogram for the current system. For example, during
adsorption it keeps track of the amount of molecules.

Is there a way to obtain this information without using VTK?


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