Molecular dynamics simulation of DHFR

DHFR (dihydrofolate reductase) is a globular protein commonly used as a benchmark in MD simulations.

For the MD simulation with ACEMD3, you need:

  • Prepare the simulation system and corresponding force field files

  • Write an input file

  • Run the simulation

All these tasks can be done easily with HTMD: follow the tutorial of the molecular dynamics protocols.

In this tutorial, we show how to run the MD simulation with ACEMD3 directly:

  • ACEMD3 installation already contains files for the DHFR simulation with CHARMM 36 force field. Copy them to an empty directory:

    $ cd /tmp
    $ cp -r  $(dirname $(which acemd3))/../share/acemd3/dhfr_charmm .
    $ cd dhfr_charmm
  • The input file is for an NVT (298.15 K) simulation with 4 fs time step:

    $ cat input
    parameters    dhfr.prm
    structure     dhfr.psf
    coordinates   dhfr.pdb
    celldimension 62.23 62.23 62.23
    thermostat    on
    run           250000

    The other parameters are set to the default values (see the input file options for details).

  • Start the simulation:

    $ acemd3 input

    By default, ACEMD3 runs on the first GPU (device 0). This can be changed with --device argument (see the command line arguments for details). Note that ACEMD Pro licence is required to run on different GPU.

  • During the simulation, log messages are written to the standard output and simulation trajectory is saved to output.xtc. Also, the simulation state is periodically saved to restart.chk (see the input options for details):

    $ ls -1

Migrating from the old ACEMD

ACEMD3 is a substantial development over the previous version (i.e. ACEMD). The main changes affecting users:

  • Simplified input file

  • Discontinued TCL scripting

If you are using ACEMD via HTMD, the migration is trivial: just check ACEMD module for instructions.

If you are using ACEMD directly, the migration needs some work:

  • Some input options have to been removed or changed (see the input options for details). Note that ACEMD3 accepts some old options, but prints warning messages.

  • Discontinued TCL scripts have to replaced with the restraint options (see the restrain options for details).