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Commit 24730abe authored by Carlo Camilloni's avatar Carlo Camilloni
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GROMACS patch: energy minimisation with plumed enabled

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CHANGES/Unreleased.txt
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...@@ -29,6 +29,7 @@ Changes from version 2.0 which are relevant for users: ...@@ -29,6 +29,7 @@ Changes from version 2.0 which are relevant for users:
- 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.
- Improved multicolvar neighbor lists. - Improved multicolvar neighbor lists.
- Gromacs 4.6.5 and PLUMED can be now be used to perform energy minimisation.
- Optimizations: - Optimizations:
- Root-mean-square devations with align weights different from displace weights - Root-mean-square devations with align weights different from displace weights
are now considerably faster. This will affect \ref RMSD calculations plus are now considerably faster. This will affect \ref RMSD calculations plus
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patches/gromacs-4.6.5.diff/src/mdlib/minimize.c 0 → 100644
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patches/gromacs-4.6.5.diff/src/mdlib/minimize.c.preplumed 0 → 100644
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