Changing the name of the gromacs files

User discussions
1

GROMACS version: 2018.8
GROMACS modification: No

Dear Gromacs users

I have a question regarding changing the name of the files produced by gromacs (the name given by -deffnm).

Is it possible to change the names and then continue the simulation if it is required? Because once I did it and I had problem with the continuation.

Your help is much appreciated.

Best regards,

Azadeh

2

Hi azadeh,

Yes, you can still continue your simulation with changed filenames. However, you will not be able to simply append to your previous output, if you have changed names in the meantime. This is to prevent accidental corruption of files.

3

If you do this, you need to use the -noappend option of mdrun.