[gmx-users] vacuum/gas md

Rasha Alqus rasha.alqus at manchester.ac.uk
Sat Feb 20 19:49:51 CET 2016

Dear Gromacs users,

I have performed PMF calculation for my system in water at npt, I ran them on GPU .

Now I wish to run them in gas phase and compare them with the waters and I have some questions:

To run in gas I should place pbc=no rlist=rcoulomb=rvdw=0. The GPU only support the cutoff-scheme = verlet  and the pbc should be xyz or xy. Is it okay to use cutoff-scheme=Group and they will run on CPU not GPU?Any other advices on what to use?

If any can provide me with  input mdp for simulation in vacuum would be very helpful.

Thank you so much in advance for the help.


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