TprParser 0.1.65

A reader of gromacs tpr file

Description

TprParser is a convenient Python module for reading and setting simulation parameters of gromacs tpr file. It does NOT rely on the GROMACS library and only pure Python environment.

This module mainly aimed to modify atom property of tpr and create a new tpr file (named new.tpr) after use any one set_ method.

The module supports many functions to get topology properties, such as atoms coordinates, velocity and force by module.get_xvf(...) function.

Many properties can be set up by this module, such as total simulation time nsteps, simulation integrator interval dt, output control parameters (nstxout, nstvout, etc.) and temperature/pressure coupling parameters.

Compatibility

System Support: Linux & Windows

GROMACS tpr version should between 3.2 to 2026, too old tpr to be read/write by this module.

TPX format	TPX generation	Gromacs release	read/write
31	4	3.2	read-only
40	7	3.3.1, 3.3.3	read-only
58	17	4.0 - 4.0.7	read-only
73	23	4.5 - 4.5.7	read-write
83	24	4.6 - 4.6.7	read-write
100	26	5.0 - 5.0.7	read-write
103	26	5.1 - 5.1.5	read-write
110	26	2016	read-write
112	26	2018	read-write
116	26	2019	read-write
119	27	2020	read-write
122	28	2021	read-write
127	28	2022	read-write
129	28	2023	read-write
133	28	2024.0, 2024.1, 2024.2, 2024.3	read-write
134	28	2024.4, 2024.5, 2024.6	read-write
137	28	2025	read-write
138	29	2026	read-write

Installation

• Requirements

  • Python >= 3.8

  • Numpy

• Install

  The module is installed by pip method:

  pip install TprParser -i https://pypi.org/simple
  

  Please ALWAYS install Latest version.

  Update this module if you have installed:

  pip install TprParser --upgrade -i https://pypi.org/simple
  

Usage

Write your python program like this:

# import this module
from TprParser.TprReader import TprReader	

Get atom property

# get atom coords or velocity
reader = TprReader("your.tpr")
coords = reader.get_xvf('x')
velocity = reader.get_xvf('v')

# get atom charge or mass
charge = reader.get_mq('q')
mass = reader.get_mq('m')

# get residue or atom name or atomtype of each atom
resnames  = reader.get_name('res')
atomnames = reader.get_name('atom')
atomtypes = reader.get_name('type')

# get resids
resids = reader.get_ivector('resid')

Note: The behavior of get_ivector('resid') is different when TprParser >= 0.1.58, the resids is consistent with output of gmx editconf -o xxx.gro. If TprParser < 0.1.58, the resids is unique for global atoms, same as MDAnalysis

Get bonds/angles/dihedrals(proper and impropers) forcefield parameters

# get all bond pairs (1-based index) and it's parameters
bonds = reader.get_bonded('bonds')

# get all angles pairs (1-based index) and it's parameters
angles = reader.get_bonded('angles')

# get all proper dihedrals pairs (1-based index) and it's parameters
propers = reader.get_bonded('dihedrals')

# get all improper dihedrals pairs (1-based index) and it's parameters
impropers = reader.get_bonded('impropers')

Get non-bonded paramaters

# get pairs (1-based index) and it's parameters
pairs = reader.get_nonbonded('pairs')

# get atomtypes lj parameters for each atoms [sigma, epsion], which crossbonding to reader.get_name('type')
pairs = reader.get_nonbonded('lj')[:, 1:]

Get virtual sites parameters

NOTE: TprParser must be >= 0.1.60

# get virtual site type + atom index (1-based index) + it's parameters
vsites = reader.get_vsites()

Get mdp parameters

# integer value
nstxout = reader.get_mdp_integer('nstxout')
nsttcouple = reader.get_mdp_integer('nsttcouple')

# float value, TprParser must be >= 0.1.64
rvdw = reader.get_mdp_float('rvdw')
taup = reader.get_mdp_float('tau_p')

Modify atom property

Modify atomic coords/velocity/box

newcoords = np.array([[1,2,3], [4,5,6], [...]], dtype=np.float32) # shape= N*3
# The step will create new.tpr that used newcoords
reader.set_xvf('x', newcoords)
# set velocity or box, same as above
reader.set_xvf('v', newvelocity)

Modify atomic charges/masses

Note: TprParser must be >= 0.1.63

Atomic charges and masses are stored on a per molecule type in .tpr file compared to coordinates. So you must set it for each molecule type.

For example, if your simulation system topolgy is:

[ molecules ]
; Compound        #mols
Protein_chain_A     1
SOL                1000
Protein_chain_A     1

And each molecule type Protein_chain_A has x atoms, SOL has y atoms, you can set new charges and masses:

pro_charges = [1.0,2.0,3.0, ...]  # length= x
sol_charges = [2.0,3.0,4.0]       # length= y, such as y==3 for TIP3P
# sum the number of molecules, the order of molecule is important
# the length(newcharges)==total number of atoms in system
newcharges = pro_charges*1 + sol_charges*1000 + pro_charges*1
reader.set_mq('q', newcharges)
reader.set_mq('m', newmasses) # same as above

Tips: You can use gmx check to compare old and new tpr differences and make sure the changes are correct:

gmx check -s1 old.tpr -s2 new.tpr

Modify system pressure

Such as define a function to do this work:

def change_pressure(fname):
    reader = TprReader(fname)
    # 100 bar
    ref_p = [
        100, 0, 0,
        0, 100, 0,
        0, 0, 100
    ]
    # compressibility 4.5E-5
    compress = [
        4.5E-5, 0, 0,
        0, 4.5E-5, 0,
        0, 0, 4.5E-5
    ]
    assert len(ref_p) == 9
    assert len(compress) == 9
    # use ParrinelloRahman algorithm and Isotropic pressure coupling method
    reader.set_pressure('ParrinelloRahman', 'Isotropic', 1.0, ref_p, compress)

Also can change deform parameters for TprParser must be >= 0.1.52

# optional modify deform
deform = [
  0, 0, 0,
  0, 0, 0,
  0.01, 0, 0
]
reader.set_pressure('Berendsen', 'anisotropic', 1.0, ref_p, compress, deform)

Modify system temperature

# set Berendsen algorithm and tau_t=0.2, ref_t=400 K for one temperature coupling group
reader.set_temperature(etc='Berendsen', tau_t=[0.2], ref_t=[400])

Modify electric field parameters

NOTE: TprParser must be >= 0.1.53

# The modify must be matched to old tpr electric-field dimension
# E0, omega, t0, sigma for each dimension, use gromacs unit
newEF = [
  10, 1, 0, 0.1,  # x direction
  0,  0, 0, 0,    # y direction
  0,  0, 0, 0     # z direction
]
reader.set_xvf('ef', newEF)

Modify multiple parameters

Use SimSettings class to do this work

from TprParser.TprReader import SimSettings

with SimSettings('input.tpr', 'output.tpr') as writer:
    writer.set_dt(0.001)
    writer.set_mdp_integer('nstxout', 100)
    writer.set_mdp_float('rvdw', 1.4)
    writer.set_nsteps(2000000)

Make a gromacs top

Note: TprParser must be >= 0.1.51. The top is not a full topology, such as Restraints is missing!

from TprParser.TprMakeTop import make_top_from_tpr

make_top_from_tpr('md.tpr', 'out.top')

Read gromacs edr file

Note: TprParser must be >= 0.1.57.

from TprParser.EdrReader import EdrReader

# return a dictionary of all energies
# use gromacs unit, such as Energy -> KJ/mol, Length -> nm
energies = EdrReader('yourfile.edr').get_ene()

# available energies name
print(energies.keys())

# get vaules by available key
times = energies['Time']                # ps
temperature = energies['Temperature']   # K

Other

Please see TprReader and SimSettings module annotation

Cite

If TprParser is utilized in your work, please cite as follows in main text:

Yujie Liu, TprParser, Version xxx, https://pypi.org/project/TprParser/

TODO

• More parameters can be modified