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Martin Kurečka
Plumed AlphaFold
Commits
d8f0bc77
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Commit
d8f0bc77
authored
9 years ago
by
Giovanni Bussi
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Merge branch 'v2.1'
parents
15dbc5c0
39c14039
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CHANGES/v2.1.txt
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CHANGES/v2.1.txt
src/lapack/import.sh
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src/lapack/import.sh
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CHANGES/v2.1.txt
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d8f0bc77
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@@ -181,7 +181,6 @@ Unreleased changes (will be included in 2.1.3)
See <a href="http://github.com/plumed/plumed2/commits/v2.1">branch v2.1 on git repository</a>.
For users:
- Updated gromacs patch 5.0 to 5.0.4
- Updated gromacs patch 4.5.5 to 4.5.7
- Fixed bug in \ref ENSEMBLE derivatives when more than 1 argument was provided
- Fixed bug in \ref GHOST : virial is now computed correctly.
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@@ -190,6 +189,8 @@ For users:
This fix requires gromacs to be repatched and could be very important if you run biased simulations in the NPT ensemble.
- Fixed a bug in the virial computed with \ref FIT_TO_TEMPLATE when the reference pdb had center non located at the origin.
- Fixed a bug in the the forces computed with \ref FIT_TO_TEMPLATE when used in combination with \ref COM, \ref CENTER, or \ref GHOST
- Fixed a bug that could lead plumed to be stuck with domain decomposition in some extreme case (one domain with all atoms, other domains empty).
- Fixed a bug related to \RANDOM_EXCHANGES followed by \ref INCLUDE
- Updated internal molfile plugins to VMD 1.9.2.
- Included crd and crdbox formats to internal molfile.
- Added --natoms to \ref driver . This is required to read coordinate
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@@ -202,6 +203,8 @@ For developers:
- Allow external VMD plugins to be detected with --has-external-molfile. This
is required to enable some regtest with amber files.
- Added --dump-full-virial to \ref driver
- Allow definition of variables where some of the components have derivatives and some haven't (issue #131).
- Improved travis tests with more debug options.
- Improved some regtest to check out-of-diagonal virial components
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src/lapack/import.sh
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@@ -104,7 +104,7 @@ do
sed
's|<types/simple.h>|"simple.h"|'
done
echo
"#endif"
}
>
lapack.cpp
}
|
sed
's/static //'
>
lapack.cpp
cd
../
./header.sh
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