GROMACS
File Formats
Main Table of Contents
VERSION 4.6
Sat 19 Jan 2013
Parameter files
mdp
run parameters, input for
grompp
and
tpbconv
m2p
input for
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
trj
x, v and f (binary, full precision)
trr
x, v and f (binary, full precision, portable)
xtc
x only (compressed, portable, any precision)
g87
x and v (ascii)
gro
x and v (ascii, any precision)
g96
x only (ascii, fixed high precision)
pdb
x only (ascii, reduced precision)
Full precision formats:
trr
or
trj
Generic trajectory formats:
xtc
,
trr
,
trj
,
gro
,
g96
,
pdb
or
g87
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
mdrun
edo
essential dynamics constraints output for
mdrun
eps
Encapsulated Postscript
log
log file
map
colormap input for
do_dssp
mtx
binary matrix data
out
generic, preferred for output
tex
LaTeX input
xpm
ascii matrix data, use
xpm2ps
to convert to
eps
xvg
xvgr input
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