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Martin Kurečka
Plumed AlphaFold
Commits
f39f6cfb
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Commit
f39f6cfb
authored
6 years ago
by
Giovanni Bussi
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changelog
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@@ -4,7 +4,8 @@ This page contains changes that will end up in 2.5
Changes from version 2.4 which are relevant for users:
-
Changes leading to incompatible behavior:
-
\r
ef RMSD,
\r
ef PATHMSD,
\r
ef PROPERTYMAP,
\r
ef PCAVARS,
\r
ef PCARMSD,
\r
ef FIT_TO_TEMPLATE and
\r
ef DIPOLE now automatically make molecules whole.
-
\r
ef RMSD,
\r
ef MULTI-RMSD,
\r
ef PATHMSD,
\r
ef PROPERTYMAP,
\r
ef PCAVARS,
\r
ef PCARMSD,
\r
ef FIT_TO_TEMPLATE,
\r
ef DIPOLE,
\r
ef ALPHARMSD,
\r
ef ANTIBETARMSD, and
\r
ef PARABETARMSD now automatically make molecules whole.
In case you do not want them to do it, use NOPBC flag,
-
There is some subtle change in the installation layout (see below). There should be no visible effect, however it is now compulsory
to set correctly the
`LD_LIBRARY_PATH`
variable for the linux executable to work correctly. The procedure has been tested well on OSX and Linux,
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