GROMACS
File Formats

Main Table of Contents

VERSION 3.2
Sun 25 Jan 2004


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

http://www.gromacs.org