3

I'm new to Gromacs (and protein-analysis coding in general, but have some experience with python-based code). I'm trying to convert a .ene file received from pyDock to a more readable format (it currently opens

When I try to use different commands that the gromacs guide says accept .ene files (gmx eneconv and gmx dump), for example

gmx eneconv -f project.ene -o converted.edr

and

gmx dump -e project.ene -om read.mdp

I get the error

File 'project.ene' cannot be used by GROMACS because it does not have a recognizable extension.
The following extensions are possible for this option:
  .edr

I have updated my OS and re-installed gromacs. My installation is working according to the 'Getting Started' page.

I am also open to suggestions for other programs to open and read the .ene file type.

Thanks!

Community
  • 1
  • 1
GoatsCantCode
  • 31
  • 2

1 Answers1

0

"ene" is short for "energy" which contains binary data for energy, temperature, volume, etc, and is only used in older version of Gromacs. In new version of Gromacs this is replaced by "edr" file which contains portable binary data. See "gmx dump -h", you will find the following lines:

Options to specify output files:

 -o      [<.edr>]           (fixed.edr)
           Energy file

If you insist on using ene file, you should install an older version of Gromacs.

Yiming Tang
  • 1