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Martin Kurečka
Plumed AlphaFold
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ee73e686
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Commit
ee73e686
authored
6 years ago
by
Gareth Tribello
Committed by
Giovanni Bussi
6 years ago
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Added more examples to manual for TORSION
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src/colvar/Torsion.cpp
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ee73e686
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@@ -63,6 +63,30 @@ PRINT ARG=t1,t2 FILE=colvar STRIDE=10
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@@ -63,6 +63,30 @@ PRINT ARG=t1,t2 FILE=colvar STRIDE=10
Here, \@phi-3 tells plumed that you would like to calculate the \f$\phi\f$ angle in the third residue of the protein.
Here, \@phi-3 tells plumed that you would like to calculate the \f$\phi\f$ angle in the third residue of the protein.
Similarly \@psi-4 tells plumed that you want to calculate the \f$\psi\f$ angle of the 4th residue of the protein.
Similarly \@psi-4 tells plumed that you want to calculate the \f$\psi\f$ angle of the 4th residue of the protein.
Both of the previous examples specify that the torsion angle should be calculated based on the position of four atoms.
For the first example in particular the assumption when the torsion is specified in this way is that there are chemical
bonds between atoms 1 and 2, atoms 2 and 3 and atoms 3 and 4. In general, however, a torsional angle measures the angle
between two planes, which have at least one vector in common. As shown below, there is thus an alternate, more general, way
through which we can define a torsional angle:
\plumedfile
t1: TORSION VECTOR1=1,2 AXIS=3,4 VECTOR2=5,6
PRINT ARG=t1 FILE=colvar STRIDE=20
\endplumedfile
This input instructs PLUMED to calculate the angle between the plane containing the vector connecting atoms 1 and 2 and the vector
connecting atoms 3 and 4 and the plane containing this second vector and the vector connecting atoms 5 and 6. We can even use
PLUMED to calculate the torsional angle between two bond vectors around the z-axis as shown below:
\plumedfile
a0: FIXEDATOM AT=0,0,0
az: FIXEDATOM AT=0,0,1
t1: TORSION VECTOR1=1,2 AXIS=a0,az VECTOR2=5,6
PRINT ARG=t1 FILE=colvar STRIDE=20
\endplumedfile
*/
*/
//+ENDPLUMEDOC
//+ENDPLUMEDOC
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