[gmx-users] Should the peptide be centered initially in the box if we want to calculate its diffusion later?

[Apramita Chand]

Dear All,
Using g_editconf, I am centering the peptide in the box initially. During
equilibration, I'm gradually releasing position restraints. I want the
peptide to be free to move around so that I might calculate its diffusion
constant.
In that case, will centering using -c option restrain its motion ?


yours sincerely
Apramita