[gmx-users] run MD in vacuum

[HERNANDEZ ALBA Oscar (ECPM)]

Hello Justin,

 

                I am starting using gromacs and I am still discovering all
the different possibilities that this software offers. However, I want to
run MD in vacuum, not in solution. I read that the newest versions of
gromacs (from 2019) allows to perform molecular dynamics in vacuum with
Verlet integration. However when I run the calculations with the vacuum
conditions (rlist, rcoulom, and rvdw = 0, and pbc=no), I get an error
message suggesting that I have to put a cut-off for all these non-bonded
interactions, along with the activation of periodic boundary conditions.
Is there any way to perform MD in vacuum with Verlet integration? If this
is the case, please could you send me the specific conditions that I have
to specify in the mdp file to run it properly? 

 

                Thank you very much for your help

 

                Oscar Hernandez Alba