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Results tagged with molecular-dynamics
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user 9846
Molecular dynamics simulations aim at solving the equations of motion of the atoms belonging to a molecular system using explicit time propagation and taking into account the effect of temperature on the atomic velocities (as opposite to geometry optimization). The interatomic forces can be described in classical (MM), quantum (QM) or mixed (QM/MM) frameworks.
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votes
Fortran code for Ewald summation
The National Institute of Standards and Technology (NIST) proposes different inputs and outputs to test your implementation. Have a look there:
https://www.nist.gov/mml/csd/chemical-informatics-resea …
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