[gmx-users] Simple gas-phase minimization help

[Tarick E]

Hey everyone,

I am new to this, so please forgive me if this has been asked before.

I am trying to conduct an energy minimization in vacuum on individual
proteins and small peptides at a constant temperature, but I am having
trouble with this. Is there any documentation someone can lead me to for
producing a vacuum-phase minimization .mdp file? I have been trying to edit
the various .mdp files provided in the Lysozyme tutorial written by Justin
Lemkul, but I haven't had any luck and I can't seem to locate any info in
the Gromacs users manual.

Thanks!

Sincerely,

Tarick El-Baba
Indiana University