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Questions Tagged with "molecular dynamics" (Page 2)

Explore solved questions tagged with "molecular dynamics" or help others by answering their unsolved questions related to "molecular dynamics".

What are some methods for modeling bulk phase infrared spectra?

2 answer

Matter Modeling Asked 2 years ago

What are the types of ab initio Molecular Dynamics?

3 answer

Matter Modeling Asked 2 years ago by Etienne Palos

Are there any MD packages that do proper free energy sampling in the NPT ensemble?

1 answer

Matter Modeling Asked 2 years ago by B. Kelly

Calculating diffusion coefficient from Mean Squared Displacement

2 answer

Matter Modeling Asked 2 years ago

Dealing with symmetry of ordered primitive cell during DFT structure relaxation

1 answer

Matter Modeling Asked 2 years ago by DoubleKx

Calculating atomic forces from total force and torque on molecule in molecular dynamics (MD)

1 answer

Physics Asked 2 years ago by Pétur

Angular momentum in molecules

0 answer

Physics Asked 2 years ago

Calculation of elastic constants - when do we need to account for Poisson?

2 answer

Physics Asked 2 years ago by Michael Brunsteiner

Conditions on freezing water

0 answer

Physics Asked 2 years ago

May the "reaction coordinate" in a chemical "reaction coordinate diagram" be represented by a time axis?

2 answer

Physics Asked 2 years ago by dp21

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