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Martin Kurečka
Plumed AlphaFold
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1dcc2df0
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1dcc2df0
authored
11 years ago
by
Giovanni Bussi
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1dcc2df0
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@@ -9,7 +9,8 @@ Changes from version 2.0 which are relevant for users:
...
@@ -9,7 +9,8 @@ Changes from version 2.0 which are relevant for users:
- Added ACCELERATION to \ref METAD, allowing to calculate on the fly the Metadynamics acceleration factor.
- Added ACCELERATION to \ref METAD, allowing to calculate on the fly the Metadynamics acceleration factor.
- Added option PRECISION to set number of digits in \ref DUMPATOMS.
- Added option PRECISION to set number of digits in \ref DUMPATOMS.
- Added NDX_FILE and NDX_GROUP to action \ref GROUP, allowing to import atom lists from ndx files.
- Added NDX_FILE and NDX_GROUP to action \ref GROUP, allowing to import atom lists from ndx files.
- Several optimizations in the following actions: \ref WHOLEMOLECULES, ...
- Small optimization in \ref WHOLEMOLECULES
- Small optimization in \ref COORDINATION when NN and MM are even and D_0=0
- Faster atom scattering with domain decomposition.
- Faster atom scattering with domain decomposition.
- \ref SPRINT topological collective variables.
- \ref SPRINT topological collective variables.
- \ref CH3SHIFTS collective variable.
- \ref CH3SHIFTS collective variable.
...
@@ -31,5 +32,7 @@ Changes from version 2.0 which are relevant for developers:
...
@@ -31,5 +32,7 @@ Changes from version 2.0 which are relevant for developers:
original code so as to simplify their modification.
original code so as to simplify their modification.
- Fixed dependencies among actions such that it is now possible (and reliable)
- Fixed dependencies among actions such that it is now possible (and reliable)
to use MPI calls inside Action::prepare()
to use MPI calls inside Action::prepare()
- colvar/CoordinationBase.cpp has been changed to make it faster. If you devised a class which inherits from here,
consider that CoordinationBase::pairing now needs _squared_ distance instead of distance
*/
*/
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