Materials Studio: Sorption Tool. Which forcefield would you recommend for performing MC simulations and H2 as the adsorbent?

26 January 2022 1 5K Report

I want to simulate the H2 adsorption in Materials Studio using the sorption tool. So far I have used the COMPASS ||| forcefield. When I switch to the Universal forcefield the calculated uptakes are much smaller. Does anybody know why there is such a difference?

Razie Pazoki

Hi,Like you, I absorbed gas on graphene and used Oplsaa force field

but first time i uesd isotherm ff but didnt work so i changed it

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