[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?

Many thanks,

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