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Merge branch 'plumed-update' of github.com:lab-cosmo/i-pi into plumed…
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ceriottm committed Apr 21, 2024
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Expand Up @@ -2,9 +2,9 @@ Path integral molecular dynamics.
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`standard_pimd`: path integral molecular dynamics using the PILE thermostat and MTS for propagating the ring polymer modes.
`cayley_pimd`: path integral molecular dynamics using the PILE thermostat and Cayley integrator for propagating the ring polymer modes.
`constrained_centroid`: constant-temperature PIMD, with the centroid held fixed in the initial position. useful to compute the centroid potential of mean force.
`constrained_centroid`: constant-temperature PIMD, with the centroid held fixed in the initial position. Useful to compute the centroid potential of mean force.
`piglet`: path integral molecular dynamics using the PIGLET thermostat
`pimd+mts`: path integral molecular dynamics with MTS algorithm to integrate short and long ranged forces with different timesteps.
`pimd+mts`: path integral molecular dynamics with MTS algorithm to integrate short and long ranged forces with different timesteps. Includes option to print out the slow and/or fast force components.
`rpc`: path integral molecular dynamics with RPC algorithm to use different number of replicas for short and long ranged forces.
scpimd: path integral molecular dynamics with the Suzuki-Chin splitting.
`water_remd`: path integral molecular dynamics with replica-exchange spanning different temperatures and pressures.
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