[gmx-users] Multiple time step MD

Joan Clark Nicolas joan.clark88 at gmail.com
Fri Nov 13 18:30:19 CET 2015

Dear gmx users,
I would be interested in running MD calculations using multiple time step
integration as described in
http://onlinelibrary.wiley.com/doi/10.1002/wcms.3/abstract .

I have searched for documentation about it but everything I have found so
far is a post from 2010 saying that the core developers were not much
interested. Is there any chance that they have changed their mind since


PS: I have tried using Virtual Sites as well, but it becomes troublesome
when running MD on protein-ligand complexes...

*Joan Clark i Nicolas*

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