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Martin Kurečka
Plumed AlphaFold
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7b7beb64
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Commit
7b7beb64
authored
8 years ago
by
Carlo Camilloni
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belfast: more fixes
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6ebfcf80
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user-doc/tutorials/belfast-4.txt
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user-doc/tutorials/belfast-4.txt
user-doc/tutorials/belfast-7.txt
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user-doc/tutorials/belfast-7.txt
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user-doc/tutorials/belfast-4.txt
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7b7beb64
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@@ -425,7 +425,7 @@ can be mixed and it is not necessary to keep track of which restraint was used t
every single frame. Let's get the concatenated trajectory
\verbatim
trjcat -cat -f traj*.xtc -o alltraj.xtc
gmx_mpi
trjcat -cat -f traj*.xtc -o alltraj.xtc
\endverbatim
Now we should compute the value of each of the bias potentials on the entire (concatenated) trajectory
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user-doc/tutorials/belfast-7.txt
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7b7beb64
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@@ -177,7 +177,7 @@ so there seems not to be any problem on this side.
We can use the second file to reconstruct the continuous trajectories of each replica in temperature:
\verbatim
trjcat
_mpi
-f traj0.trr traj1.trr -demux replica_index.xvg
gmx_mpi
trjcat -f traj0.trr traj1.trr -demux replica_index.xvg
\endverbatim
and the following PLUMED input file (plumed_demux.dat) to recalculate the value of the CVs on the demuxed trajectories,
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