Is it necessary to include Ewald summation if we want to calculate the electrostatic force between atoms from a molecular dynamics trajectory. I mean I know that Ewald sum or any other such algorithm is mandatory to generate the MD trajectory itself. But I want to calculate it from a given trajectory.
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Molecular dynamics simulation
in Modern and Theoretical Physics
Posted
Hi,
Is it necessary to include Ewald summation if we want to calculate the electrostatic force between atoms from a molecular dynamics trajectory. I mean I know that Ewald sum or any other such algorithm is mandatory to generate the MD trajectory itself. But I want to calculate it from a given trajectory.
thanks,
Regards,
Biki