Research Student in Computer Science and Natural Science. Primarily python programmer with a thing for linux
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- 12 Recalculate atom positions to account for periodic boundary conditions
- 11 How to include individual PBC box dimensions in xyz file format compatible with VMD
- 10 Can I compute the free energy difference in (temporally) nearby micro-states using the Zwanzig equation for Free Energy Perturbation?
- 8 Does the Hamiltonian of an unbiased simulation change when the simulation moves from a stable basin to another?
- 8 What software can perform block analysis on time sequence data?
- 8 File type to write bond information
- 6 Which of the following species has an enthalpy change of formation = 0 kJ/mol?
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