gmx msd

Synopsis

gmx msd [-f [<.xtc/.trr/...>]] [-s [<.tpr/.gro/...>]] [-n [<.ndx>]]
        [-o [<.xvg>]] [-mol [<.xvg>]] [-b <time>] [-e <time>]
        [-dt <time>] [-tu <enum>] [-fgroup <selection>] [-xvg <enum>]
        [-[no]rmpbc] [-[no]pbc] [-sf <file>] [-selrpos <enum>]
        [-seltype <enum>] [-sel <selection>] [-type <enum>]
        [-lateral <enum>] [-trestart <real>] [-maxtau <real>]
        [-beginfit <real>] [-endfit <real>]

Description

gmx msd computes the mean square displacement (MSD) of atoms from a set of initial positions. This provides an easy way to compute the diffusion constant using the Einstein relation. The time between the reference points for the MSD calculation is set with -trestart. The diffusion constant is calculated by least squares fitting a straight line (D*t + c) through the MSD(t) from -beginfit to -endfit (note that t is time from the reference positions, not simulation time). An error estimate given, which is the difference of the diffusion coefficients obtained from fits over the two halves of the fit interval.

There are three, mutually exclusive, options to determine different types of mean square displacement: -type, -lateral and -ten. Option -ten writes the full MSD tensor for each group, the order in the output is: trace xx yy zz yx zx zy.

If -mol is set, gmx msd plots the MSD for individual molecules (including making molecules whole across periodic boundaries): for each individual molecule a diffusion constant is computed for its center of mass. The chosen index group will be split into molecules. With -mol, only one index group can be selected.

The diffusion coefficient is determined by linear regression of the MSD. When -beginfit is -1, fitting starts at 10% and when -endfit is -1, fitting goes to 90%. Using this option one also gets an accurate error estimate based on the statistics between individual molecules. Note that this diffusion coefficient and error estimate are only accurate when the MSD is completely linear between -beginfit and -endfit.

By default, gmx msd compares all trajectory frames against every frame stored at -trestart intervals, so the number of frames stored scales linearly with the number of frames processed. This can lead to long analysis times and out-of-memory errors for long/large trajectories, and often the data at higher time deltas lacks sufficient sampling, often manifesting as a wobbly line on the MSD plot after a straighter region at lower time deltas. The -maxtau option can be used to cap the maximum time delta for frame comparison, which may improve performance and can be used to avoid out-of-memory issues.

Options

Options to specify input files:

-f [<.xtc/.trr/…>] (traj.xtc) (Optional)

Input trajectory or single configuration: xtc trr cpt gro g96 pdb tng

-s [<.tpr/.gro/…>] (topol.tpr) (Optional)

Input structure: tpr gro g96 pdb brk ent

-n [<.ndx>] (index.ndx) (Optional)

Extra index groups

Options to specify output files:

-o [<.xvg>] (msdout.xvg) (Optional)

MSD output

-mol [<.xvg>] (diff_mol.xvg) (Optional)

Report diffusion coefficients for each molecule in selection

Other options:

-b <time> (0)

First frame (ps) to read from trajectory

-e <time> (0)

Last frame (ps) to read from trajectory

-dt <time> (0)

Only use frame if t MOD dt == first time (ps)

-tu <enum> (ps)

Unit for time values: fs, ps, ns, us, ms, s

-fgroup <selection>

Atoms stored in the trajectory file (if not set, assume first N atoms)

-xvg <enum> (xmgrace)

Plot formatting: xmgrace, xmgr, none

-[no]rmpbc (yes)

Make molecules whole for each frame

-[no]pbc (yes)

Use periodic boundary conditions for distance calculation

-sf <file>

Provide selections from files

-selrpos <enum> (atom)

Selection reference positions: atom, res_com, res_cog, mol_com, mol_cog, whole_res_com, whole_res_cog, whole_mol_com, whole_mol_cog, part_res_com, part_res_cog, part_mol_com, part_mol_cog, dyn_res_com, dyn_res_cog, dyn_mol_com, dyn_mol_cog

-seltype <enum> (atom)

Default selection output positions: atom, res_com, res_cog, mol_com, mol_cog, whole_res_com, whole_res_cog, whole_mol_com, whole_mol_cog, part_res_com, part_res_cog, part_mol_com, part_mol_cog, dyn_res_com, dyn_res_cog, dyn_mol_com, dyn_mol_cog

-sel <selection>

Selections to compute MSDs for from the reference

-type <enum> (unused)

: x, y, z, unused

-lateral <enum> (unused)

: x, y, z, unused

-trestart <real> (10)

Time between restarting points in trajectory (ps)

-maxtau <real> (1.79769e+308)

Maximum time delta between frames to calculate MSDs for (ps)

-beginfit <real> (-1)

Time point at which to start fitting.

-endfit <real> (-1)

End time for fitting.