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Identification of all possible H adsorption sites on the surface

A quick search on google scholar returned multiple papers that have used Kinetic Monte Carlo simulations to investigate the binding of small molecules with surfaces. This paper gives the methodology ...
Hemanth Haridas's user avatar
3 votes
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Does GROMACS have the capability to do Monte Carlo simulation of proteins?

GROMACS does not support "pure MC" calculations, but it uses MC algorithms for many things. According to the GROMACS mailing list, there is a very old version (pre-2016) which has a plug-in ...
Bdrs's user avatar
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