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Martin Kurečka
Plumed AlphaFold
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eaebb880
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eaebb880
authored
10 years ago
by
Giovanni Bussi
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fixes in changelog
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@@ -26,7 +26,7 @@ Changes from version 2.0 which are relevant for users:
...
@@ -26,7 +26,7 @@ Changes from version 2.0 which are relevant for users:
- \ref YDISTANCES
- \ref YDISTANCES
- \ref ZDISTANCES
- \ref ZDISTANCES
- \ref DUMPMULTICOLVAR
- \ref DUMPMULTICOLVAR
- Crystallation module, including \ref Q4, \ref Q6, \ref LOCAL_Q4, \ref LOCAL_Q6, \ref MOLECULES, \ref SIMPLECUBIC, \ref TETRAHEDRAL and \ref FCCUBIC.
- Crystall
iz
ation module, including \ref
Q3, \ref LOCAL_Q3, \ref
Q4, \ref Q6, \ref LOCAL_Q4, \ref LOCAL_Q6, \ref MOLECULES, \ref SIMPLECUBIC, \ref TETRAHEDRAL and \ref FCCUBIC.
- \ref ENSEMBLE to perform Replica-Averaging on any collective variable.
- \ref ENSEMBLE to perform Replica-Averaging on any collective variable.
- 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),
...
@@ -47,8 +47,13 @@ Changes from version 2.0 which are relevant for users:
...
@@ -47,8 +47,13 @@ Changes from version 2.0 which are relevant for users:
- \ref sum_hills : added options --spacing (alternative to --bin to set grid spacing)
- \ref sum_hills : added options --spacing (alternative to --bin to set grid spacing)
and --setmintozero to translate the minimum of the output files to zero.
and --setmintozero to translate the minimum of the output files to zero.
- New features in MD patches (require repatch):
- New features in MD patches (require repatch):
- Gromacs 4.6.5 support \ref COMMITTOR analysis.
- Gromacs 4.6.5 supports \ref COMMITTOR analysis; can be now be used to perform energy minimization;
- Gromacs 4.6.5 can be now be used to perform energy minimization.
now passes temperature to PLUMED (this allows temperature to be omitted in some actions,
namely \ref METAD and analysis actions).
.
Notice that if you use runtime binding it is not compulsory to repatch,
and that all combinations should work correctly
(new/old PLUMED with repatched/non-repatched MD code).
- Other new features:
- Other new features:
- \ref driver can now read trajectories in many formats using VMD molfile plugin
- \ref driver can now read trajectories in many formats using VMD molfile plugin
(requires VMD plugins to be compiled and installed). In case VMD plugins are not installed,
(requires VMD plugins to be compiled and installed). In case VMD plugins are not installed,
...
@@ -57,6 +62,7 @@ Changes from version 2.0 which are relevant for users:
...
@@ -57,6 +62,7 @@ Changes from version 2.0 which are relevant for users:
- \ref switchingfunction : added STRETCH flag.
- \ref switchingfunction : added STRETCH flag.
- Negative strides in atom ranges (e.g. 10-1:-3).
- Negative strides in atom ranges (e.g. 10-1:-3).
- \ref COORDINATION and \ref DHENERGY with NLIST now work correctly in replica exchange simulations.
- \ref COORDINATION and \ref DHENERGY with NLIST now work correctly in replica exchange simulations.
- Multicolvars with neighbor lists now work correctly in replica exchange simulations.
- Improved multicolvar neighbor lists.
- Improved multicolvar neighbor lists.
- Optimizations:
- Optimizations:
- Root-mean-square devations with align weights different from displace weights
- Root-mean-square devations with align weights different from displace weights
...
@@ -64,12 +70,13 @@ Changes from version 2.0 which are relevant for users:
...
@@ -64,12 +70,13 @@ Changes from version 2.0 which are relevant for users:
other variables based on RMSD.
other variables based on RMSD.
- \ref WHOLEMOLECULES is slighlty faster.
- \ref WHOLEMOLECULES is slighlty faster.
- \ref COORDINATION is slighlty faster when NN and MM are even and D_0=0.
- \ref COORDINATION is slighlty faster when NN and MM are even and D_0=0.
- Atom scattering with domain decomposition is slightly faster
- Atom scattering with domain decomposition is slightly faster
.
- Link cells are now exploited in some multicolvars
- Link cells are now exploited in some multicolvars
.
- Derivatves are not calculated unless they are specifically required, because for instance you are adding
- Derivat
i
ves are not calculated unless they are specifically required, because for instance you are adding
a bias.
a bias.
-Documentation
-Documentation
- All tutorial material from the recent plumed meeting in Belfast is now in the manual
- All tutorial material from the recent plumed meeting in Belfast is now in the manual.
- Manual has been re-organized following suggestions recevied at the plumed meeting.
Changes from version 2.0 which are relevant for developers:
Changes from version 2.0 which are relevant for developers:
- Added regtests for plumed as a library (e.g. basic/rt-make-0). plumed command has an additional
- Added regtests for plumed as a library (e.g. basic/rt-make-0). plumed command has an additional
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