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Metadynamics Input Files with PLUMED

APPENDIX A METADYNAMICS INPUT FILES WITH PLUMED [Pg.42]

For the examples carried out in Section Metadynamics How-To we used the GROMACS 4.5.5 classical MD engine. In all the following examples energies are reported in kcal/mol and distances in A. [Pg.42]

The first example refers to the case where MetaD is performed on gyration radius reported in Section A First Test Run Using Gyration Radius. Note that in PLUMED one can also monitor other variables that might be helpful in checking the results of the simulation (in this case O and T dihedral angles)  [Pg.42]

In the second example we report the input from Section A Better Collective Variable O Dihedral Angle where the O dihedral angle was used. Please note that adding more arguments in the ARG field and corresponding values in SIGMA allows PLUMED to perform multidimensional metadynamics. [Pg.43]

UNITS ENERGY=kcaI/moI LENGTH=A all GROUP ATOMS=l,5,6,7,9,11,15,16,17,19 rg GYRATION ATOMS=all tl TORSION ATOMS=5,7,9,15 [Pg.43]


Appendix A Metadynamics Input Files with PLUMED 43... [Pg.43]


See other pages where Metadynamics Input Files with PLUMED is mentioned: [Pg.2]   


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