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In many simulations, such as Steered Molecular Dynamics or Umbrella sampling, a frequent tracing of some variables of the system is needed (e.g.: a distance or the position of some atoms in periods not longer than 20 steps).
Currently a way of doing so is through the function Context.getState(getPositions=True), which retrieves the position of every atom. This makes the on-line analysis very slow due to the large information recovered.
A reduced function of getState (or a similar function, or an aditional boolean inside the function such as getValue=True) could be implemented the current package CudaKernels.cpp, and the corresponding references to it.
Greetings,
Rodrigo Cossio Perez
rcossioperez@uvq.edu.ar |
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