[gmx-users] PBC conditions for Vacuum simulation
Neena Susan Eappen
neena.susaneappen at mail.utoronto.ca
Sat Feb 9 17:23:44 CET 2019
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?
More information about the gromacs.org_gmx-users