| This is part of the cltools module |
Equivalent to driver, but using single precision reals.
The purpose of this tool is just to test what PLUMED does when linked from a single precision code.
- The input trajectory is specified using one of the following
--ixyz | the trajectory in xyz format |
--igro | the trajectory in gro format |
--ixtc | the trajectory in xtc format (xdrfile implementation) |
--itrr | the trajectory in trr format (xdrfile implementation) |
--mf_dcd | molfile: the trajectory in dcd format |
--mf_crd | molfile: the trajectory in crd format |
--mf_crdbox | molfile: the trajectory in crdbox format |
--mf_gro | molfile: the trajectory in gro format |
--mf_g96 | molfile: the trajectory in g96 format |
--mf_trr | molfile: the trajectory in trr format |
--mf_trj | molfile: the trajectory in trj format |
--mf_xtc | molfile: the trajectory in xtc format |
--mf_pdb | molfile: the trajectory in pdb format |
- The following must be present
--plumed | ( default=plumed.dat ) specify the name of the plumed input file |
--timestep | ( default=1.0 ) the timestep that was used in the calculation that produced this trajectory in picoseconds |
--trajectory-stride | ( default=1 ) the frequency with which frames were output to this trajectory during the simulation (0 means that the number of the step is read from the trajectory file, currently working only for xtc/trr files read with –ixtc/–trr) |
--multi | ( default=0 ) set number of replicas for multi environment (needs mpi) |
- The following options are available
--help/-h | ( default=off ) print this help |
--help-debug | ( default=off ) print special options that can be used to create regtests |
--noatoms | ( default=off ) don't read in a trajectory. Just use colvar files as specified in plumed.dat |
--dump-full-virial | ( default=off ) with –dump-forces, it dumps the 9 components of the virial
|
--length-units | units for length, either as a string or a number |
--mass-units | units for mass in pdb and mc file, either as a string or a number |
--charge-units | units for charge in pdb and mc file, either as a string or a number |
--kt | set kBT, it will not be necessary to specify temperature in input file |
--dump-forces | dump the forces on a file |
--dump-forces-fmt | ( default=%f ) the format to use to dump the forces |
--pdb | provides a pdb with masses and charges |
--mc | provides a file with masses and charges as produced with DUMPMASSCHARGE |
--box | comma-separated box dimensions (3 for orthorombic, 9 for generic) |
--natoms | provides number of atoms - only used if file format does not contain number of atoms |
--initial-step | provides a number for the initial step, default is 0 |
--debug-forces | output a file containing the forces due to the bias evaluated using numerical derivatives and using the analytical derivatives implemented in plumed
|
- Examples
plumed driver-float --plumed plumed.dat --ixyz trajectory.xyz
See also examples in driver
1.8.14