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Martin Kurečka
Plumed AlphaFold
Commits
625380db
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Commit
625380db
authored
8 years ago
by
Giovanni Bussi
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Merge branch 'v2.2' into v2.3
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508595a2
ba641ce0
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src/setup/MolInfo.cpp
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625380db
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@@ -62,7 +62,7 @@ For protein residues, the following groups are available:
that select the appropriate atoms that define each dihedral angle for residue #.
For
R
NA or RNA residues, the following groups are available:
For
D
NA or RNA residues, the following groups are available:
\verbatim
# quadruplets for backbone dihedral angles
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@@ -86,13 +86,14 @@ For RNA or RNA residues, the following groups are available:
@base-#
\endverbatim
Notice that `zeta` and `epsilon` groups should not be used on 3' end and `alpha` should not be used on 5' end.
Notice that `zeta` and `epsilon` groups should not be used on 3' end residue and `alpha` and `beta`
should not be used on 5' end residue.
If the chosen group name does not match any of the default ones, the parser looks for a single atom
with the same name. This means that it is also possible to pick single atoms using the syntax
`@atom-residue~.
\warning If a residue-chain is repeated twice only the first entry will be selected.
\warning If a residue-chain is repeated twice
in the reference pdb
only the first entry will be selected.
\bug At the moment the HA1 atoms in a GLY residues are treated as if they are the CB atoms. This may or
may not be true - GLY is problematic for secondary structure residues as it is achiral.
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