MD structures and configurations for "Structural Basis of Voltage Gating in a Partially Activated K+ Channel"

Contains models for the proposed states of the Shaker channel as well as input files and final checkpoints for each simulation. Simulation checkpoints are provided as OpenMM states in XML format. models/ Models of Shaker channel in each state, in wildtype sequence common/ PSF topology files and force field gatingCharge/ Input files and final checkpoints for gating charge simulations sims/ Input files and final checkpoints for longer simulations systems/ Prepared MD systems for each state + sequence