Recent content by Mikhail_V

Hi all, I need to perform Grand Canonical Monte Carlo simulation. Does anybody knows any of this? I used Music (http://www.iec.northwestern.edu/software.php), but It cannot create Potential Map for my very large MOF.

I calculated the intermolecular potential at various points along the specified intermolecular coordinate (H_ --- H_A, please, see attachment mentioned above), the potential well is -0,117 kcal/mol (much higher). All other atoms were kept fixed via constraints. How can I exclude the impact of...

Thank you for your answer, but how can I repeat these calculations. I mean, how can I get 1-D Morse potential parameters. For example for C_R ---H_A (Table S4) do I need to use specific technique to exclude the influence of other atoms in cluster?

HI, I want to reproduce results from the article (attached). I need to get parameters of interaction between atoms of H2 and C6H6 for Morse equation. I easily got results of interation between MOLECULES H2 and C6H6, shown in Table S2 'The first-principles and Morse force field (eq.1)...'...