File formats
Main Table of Contents
VERSION 5.0-20140629-b0f0873-dirty-unknown
Parameter files
mdp
run parameters, input for
gmx grompp
and
gmx convert-tpr
m2p
input for
gmx xpm2ps
Structure files
gro
GROMACS format
g96
GROMOS-96 format
pdb
brookhaven Protein DataBank format
Generic structure formats:
gro
,
g96
,
pdb
,
tpr
,
tpb
or
tpa
Structure+mass(db):
tpr
,
tpb
,
tpa
,
gro
,
g96
or
pdb
.
Structure and mass input for analysis tools. When gro or pdb is used approximate masses will be read from the mass database.
Topology files
top
system topology (ascii)
itp
include topology (ascii)
rtp
residue topology (ascii)
ndx
index file
Run Input files
tpr
system topology, parameters, coordinates and velocities (binary, portable)
tpa
system topology, parameters, coordinates and velocities (ascii)
tpb
system topology, parameters, coordinates and velocities (binary)
Generic run input file formats:
tpr
,
tpb
or
tpa
Trajectory files
tng
Any kind of data (compressed, portable, any precision)
trj
x, v and f (binary, full precision)
trr
x, v and f (binary, full precision, portable)
xtc
x only (compressed, portable, any precision)
gro
x and v (ascii, any precision)
g96
x only (ascii, fixed high precision)
pdb
x only (ascii, reduced precision)
Formats for full-precision data:
tng
,
trr
or
trj
Generic trajectory formats:
tng
,
xtc
,
trr
,
trj
,
gro
,
g96
,
pdb
or
Energy files
ene
energies, temperature, pressure, box size, density and virials (binary)
edr
energies, temperature, pressure, box size, density and virials (binary, portable)
Generic energy formats:
edr
or
ene
Other files
dat
generic, preferred for input
edi
essential dynamics constraints input for
gmx mdrun
edo
essential dynamics constraints output for
gmx mdrun
eps
Encapsulated Postscript
log
log file
map
colormap input for
gmx do_dssp
mtx
binary matrix data
out
generic, preferred for output
tex
LaTeX input
xpm
ascii matrix data, use
gmx xpm2ps
to convert to
eps
xvg
xvgr input
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