[gmx-users] To deshuffle or not to deshuffle, that is a question.

[Frankie Montenegro]

Hi guys,

A stupid question: I got myself confused with this
shuffling/deshuffling thing, which I
 shouldn't have been doing with protein in the first place. So this
are my steps, done
 on the same 4 nodes, please tell me whether I was supposed to do any
deshuffling
 of .trr and .gro files, and following which steps:
1)minimization, supplied output .gro to the next step
2)equilibration, supplied output .gro to the next step
3) NVT run, supplied output .gro and .trr to the next step
4) NPT run

A simple YES or NO for each step will suffice.

Thanks,
Frankie