[gmx-users] a box of water

[Turgay Cakmak]

Hi all,

I want to do Molecular dynamics simulation of a box of water (SPC
type). I get the spc216.pdb file from the gromacs/share/tutor.
Firstly, I did geometry optimization for nsteps= 50000.
Now, can I continue with production run or do I need to do
equilibration runs to arrive correct temperature and pressure?

Thank you in advance,
Turgay