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Martin Kurečka
Plumed AlphaFold
Commits
04608783
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Commit
04608783
authored
11 years ago
by
Giovanni Bussi
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CHANGELOG
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04608783
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@@ -5,7 +5,9 @@
Include all fixes in branch 2.0 indicated in \ref CHANGES-2-0 .
Changes from version 2.0 which are relevant for users:
- New configuration system based on autoconf (use ./configure from root directory)
- New configuration system based on autoconf (use ./configure from root directory).
Optional packaged are detected at compile time and correctly
enabled/disabled.
- Root-mean-square devations with align weights different from displace weights
are now considerably faster. This will affect \ref RMSD calculations plus
other variables based on RMSD.
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@@ -25,9 +27,9 @@ Changes from version 2.0 which are relevant for users:
- Added possibility to use \ref COORDINATION or \ref DHENERGY with NLIST in replica exchange simulations.
- Added STRETCH flag to \ref switchingfunction.
- Added possibility to read trajectories from \ref driver using VMD molfile
plugin (requires VMD plugins to be compiled and installed)
- Simplified
configuration
with the possibility to use an internally compiled
version of lapack and blas.
plugin (requires VMD plugins to be compiled and installed)
.
- Simplified
install
with the possibility to use an internally compiled
version of lapack and blas
(automatically triggered by autoconf)
.
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
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