Messages

Hello Prof. David Dubbeldam,

I have observed that RASPA is taking more time than our group's MC code (MTK). Basically I'm using RASPA for CFCMC. But for a check, I did GCMC of hexane (using CBMC) in a gas hydrate system using both RASPA and MTK. I have kept the same number of cycles, cutoff, moves, fugacity etc. MTK took 8 hr to finish while RASPA took  120 hr to finish. To recheck with a simple system, NPT simulation of TIP4P water was done and observed the same kind of nature. The same observed for TraPPE Methane too. Could you please suggest me on this?

Thank you,
Shivanand

Hello Prof. David Dubbeldam,

I'm doing GCMC of hexane between two gas hydrate surfaces fixed at a distance. I want to compute the Disjoining pressure here. For that, I need to compute the pressure exerted by hexane on the solid surfaces. Is it possible to compute pressure exerted by hexane in the direction normal to the surfaces?

Thank you,
Shivanand

Dear members,

I'm new to RASPA. I want to simulate ice-Ih configuration to compute enthalpy at a given T and P. Can I use Framework option to give the input configuration? I tried it, but the output showed that framework atoms-512 (which i gave) and adsorbate atoms (zero) and crashed after that.

Is the framework option is only for adsorption studies? Is there anyway I can give the .xyz coordinates of ice as an input configuration?

Thanks and regards,
Shivanand