[gmx-users] Energy minimization query

Hi, I am trying to simulate a dimeric structure and I have already simulated its monomeric form. I use exactly same parameters which i use for monomer during dimer minimisation in solvent. System Details: # Atoms = 4488 (# Res = 582) octahedron box with d = 0.9 Solvent (spce water model)

Re: [gmx-users] Energy minimization query

Nikhil, I had a similar problem, and was getting the same error. In my case the order of my atoms was different in my pdb/gro and my top/itp file. This made my system do a weird inversion, due to incorrect placement of atoms. And my energies were terrible.