lammps/doc/fix_tmd.txt

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fix tmd command :h3

[Syntax:]

fix ID group-ID tmd rho_final file1 N file2 :pre

ID, group-ID are documented in "fix"_fix.html command
tmd = style name of this fix command
rho_final = desired value of rho at the end of the run (distance units)
file1 = filename to read target structure from
N = dump TMD statistics every this many timesteps, 0 = no dump
file2 = filename to write TMD statistics to (only needed if N > 0) :ul

[Examples:]

fix 1 all nve
fix 2 tmdatoms tmd 1.0 target_file 100 tmd_dump_file :pre

[Description:]

Perform targeted molecular dynamics (TMD) on a group of atoms.  A
holonomic constraint is used to force the atoms to move towards (or
away from) the target configuration.  The parameter "rho" is
monotonically decreased (or increased) from its initial value to
rho_final at the end of the run.  The "run"_run.html command documents
how to make the ramping take place across multiple runs.

Rho has distance units and is a measure of the root-mean-squared
distance (RMSD) between the current configuration of the atoms in the
group and the target coordinates listed in file1.  Thus a value of
rho_final = 0.0 means move the atoms all the way to the final
structure during the course of the run.

The format of the target file1 is as follows:

0.0 25.0 xlo xhi
0.0 25.0 ylo yhi
0.0 25.0 zlo zhi
125     24.97311   1.69005     23.46956 0 0 -1
126     1.94691    2.79640     1.92799  1 0 0
127     0.15906    3.46099     0.79121  1 0 0
... :pre

The first 3 lines may or may not be needed, depending on the format of
the atoms to follow.  If image flags are included with the atoms, the
1st 3 lo/hi lines must appear in the file.  If image flags are not
included, the 1st 3 lines should not appear.  The 3 lines contain the
simulation box dimensions for the atom coordinates, in the same format
as in a LAMMPS data file (see the "read_data"_read_data.html command).

The remaining lines each contain an atom ID and its target x,y,z
coordinates.  The atom lines (all or none of them) can optionally be
followed by 3 integer values: nx,ny,nz.  For periodic dimensions, they
specify which image of the box the atom is considered to be in, i.e. a
value of N (positive or negative) means add N times the box length to
the coordinate to get the true value.

The atom lines can be listed in any order, but every atom in the group
must be listed in the file.  Atoms not in the fix group may also be
listed; they will be ignored.

TMD statistics are written to file2 every N timesteps, unless N is
specified as 0, which means no statistics.

The atoms in the fix tmd group should be integrated (via a fix nve,
nvt, npt) along with other atoms in the system.

Restarts can be used with a fix tmd command.  For example, imagine a
10000 timestep run with a rho_initial = 11 and a rho_final = 1.  If a
restart file was written after 2000 time steps, then the configuration
in the file would have a rho value of 9.  A new 8000 time step run
could be performed with the same rho_final = 1 to complete the
conformational change at the same transition rate.  Note that for
restarted runs, the name of the TMD statistics file should be changed
to prevent it being overwritten.

For more information about TMD, see "(Schlitter1)"_#Schlitter1 and
"(Schlitter2)"_#Schlitter2.

[Restrictions:]

All TMD fixes must be listed in the input script after all integrator
fixes (nve, nvt, npt) are applied.  This ensures that atoms are moved
before their positions are corrected to comply with the constraint.

Atoms that have a TMD fix applied should not be part of a group to
which a SHAKE fix is applied.  This is because LAMMPS assumes there
are not multiple competing holonomic constraints applied to the same
atoms.

[Related commands:] none

[Default:] none

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:link(Schlitter1)
[(Schlitter1)] Schlitter, Swegat, Mulders, "Distance-type reaction
coordinates for modelling activated processes", J Molecular Modeling,
7, 171-177 (2001).

:link(Schlitter2)
[(Schlitter2)] Schlitter and Klahn, "The free energy of a reaction
coordinate at multiple constraints: a concise formulation", Molecular
Physics, 101, 3439-3443 (2003).