In molecular dynamics simulations of water systems, where water molecules are treated as rigid bodies, it is important to use a small time-step. This small time-step helps ensure that the average ...
More than a year ago, computational scientists at the Department of Energy's Oak Ridge National Laboratory published a study in the Journal of Chemical Theory and Computation that raised a serious ...
Molecular dynamics simulations have become an indispensable tool in deciphering the intricate interplay between alcohol and water at the molecular level. These simulations reveal the diverse ...
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