Questions tagged [cpmd]

Questions related to the software CPMD, or the Car-Parinello Molecular Dynamics method that it's named after.

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What is the real reason behind the minimization of the system at the beginning of a Car-Parrinello MD calculation?

I've been studying MD and more specifically about Car-Parrinello Molecular Dynamics and I'm not entirely sure if I understood the meaning behind the minimization. This is the way I understand it: The ...
6
votes
0answers
46 views

Molecular dynamics to reproduce dispersion interactions

I'm trying to simulate the behavior of chromophore molecules incorporated into a polymer under an external electric field. I've tried to use classical molecular dynamics (GROMACS) but it's unable to ...