[gmx-users] PBC conditions for Vacuum simulation

[Neena Susan Eappen]

Hello gromacs users,

I am trying to model a peptide in gas phase which requires proper conditions like: no PBC, no cut-offs for VanderWaals and electrostatics, coulomb type not PME. However, this increases computational time by N^2 for N number of atoms. Is there a way to mitigate this?

Many thanks,
Neena