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Martin Kurečka
Plumed AlphaFold
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50cd901e
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Commit
50cd901e
authored
8 years ago
by
Giovanni Bussi
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fixed changelog
[makedoc]
parent
be555112
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50cd901e
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@@ -42,7 +42,6 @@ Changes from version 2.2 which are relevant for users:
- \ref CS2BACKBONE is now native in PLUMED removing the need to link ALMOST, small syntax differences
- \ref CS2BACKBONE, \ref NOE, \ref RDC, removed the keyword ENSEMBLE: now ensemble averages can only be calculated using \ref ENSEMBLE
- \ref RDC, syntax changes
- \ref CONSTANT, syntax changes and added the possibility of storing more values as components with or without derivatives
- It is not possible anymore to select modules using `modulename.on` and `modulename.off` files. Use `./configure --enable-modules` instead.
- New actions:
- \ref FIXEDATOM
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@@ -95,6 +94,7 @@ Changes from version 2.2 which are relevant for users:
- \ref ENSEMBLE added keywords for weighted averages, and calculation of higher momenta
- \ref MOLINFO now allows single atoms to be picked by name.
- \ref FIT_TO_TEMPLATE now supports optimal alignment.
- \ref CONSTANT added the possibility of storing more values as components with or without derivatives
- Other features:
- Added a plumed-config command line tool. Can be used to inspect configuration also when cross compiling.
- Added a `--mpi` option to `plumed`, symmetric to `--no-mpi`. Currently, it has no effect (MPI is initialized by default when available).
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