[Towhee-users] towhee_map file
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From: Mohan m. s. <mar...@gm...> - 2014-06-02 10:58:27
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Hi all, I want to calculate adsorption energy of Methane on zeolite surface as given in examples section of towhee package (GrandCannonical/Energybiasing/). I ran it for 1000 moves. I got the towhee_map file. It contains the energy profile of methane on zeolite. I have a couple of doubts, 1) What are the units for the energy obtained in towhee_map file? 2) Is the energy obtained(in towhee_map) is for each insertion move of methane on zeolite? Can some one elaborate on towhee_map file? I have read the manual but could not get much. Thanks for a reply in advance, Regards, Mohan Maruthi. |