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Commit 4f62c7e9 authored by Giovanni Bussi's avatar Giovanni Bussi
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changelog

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...@@ -19,8 +19,9 @@ Changes from version 2.0 which are relevant for users: ...@@ -19,8 +19,9 @@ Changes from version 2.0 which are relevant for users:
- \ref NLINKS. - \ref NLINKS.
- Crystallation module, including \ref Q4, \ref Q6, \ref LOCAL_Q4, \ref LOCAL_Q6, \ref MOLECULES, and \ref AVERAGE_VECTOR. - Crystallation module, including \ref Q4, \ref Q6, \ref LOCAL_Q4, \ref LOCAL_Q6, \ref MOLECULES, and \ref AVERAGE_VECTOR.
- New features for existing actions: - New features for existing actions:
- \ref METAD : WALKERS_MPI flag (multiple walkers in a mpi-based multi-replica framework) - \ref METAD : WALKERS_MPI flag (multiple walkers in a mpi-based multi-replica framework),
and ACCELERATION flag (calculate on the fly the Metadynamics acceleration factor). ACCELERATION flag (calculate on the fly the Metadynamics acceleration factor), and
TAU option (alternative way to set Gaussian height in well-tempered metadynamics).
- \ref COORDINATION : if a single group is provided, it avoids permuted atom indexes and runs - \ref COORDINATION : if a single group is provided, it avoids permuted atom indexes and runs
at twice the speed. at twice the speed.
- \ref DUMPATOMS : PRECISION option to set number of digits in output file. - \ref DUMPATOMS : PRECISION option to set number of digits in output file.
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