Why NVT step`s .tpr file is not generated in Steered molecular dynamics system?

GROMACS version: 2023
Hello, I am working on a peptide nanotube x drug system and I’m applying steered molecular dynamics (smd) simulation on it, the problem is that, when I introduce restraint the .tpr file is not generated and the only message is about random seed number with no error or warning. I’ve tried eliminating the position restraints definition line and the .tpr file have been generated. Here is the way I define it in the nvt.mdp file and the positions are defined in .itp files of my nanotube rings and drug.

Can anyone help me with this problem? is there any other way of defining position restraints?

nvt.mdp:

define = -DPOSRES -DPOSRES_FC_BB = 1000.0 -DPOSRES_FC_SC = 1000.0 -DPOSRES_LIGAND

Thank you in advanced

I must admit I’m not used to specifying restraint force constants as definitions. Does it work if you write
define = -DPOSRES -DPOSRES_FC_BB=1000.0 -DPOSRES_FC_SC=1000.0 -DPOSRES_LIGAND
?
I.e., if you remove the spaces when you set the values.

1 Like

Thank you so much! it worked!
I really appreciate your help.