[gmx-users] Can I attach two (or more) (Langevin) thermostats to one atom (or tc-group)?

Mark Abraham mark.j.abraham at gmail.com
Wed Nov 29 17:53:54 CET 2017


No there's no support for this. I would strongly suggest using a more
recent version of GROMACS, so that you get to benefit from the 6+ years of
fixed bugs also ;-)


On Wed, Nov 29, 2017 at 5:20 PM Lovuit CHEN <lovuitchen at outlook.com> wrote:

> Dear all,
> I am doing MD simulation for comparatively smaller systems with Gromacs
> (older version of 4.5.5). I know you are allowed to attach one thermostat
> to each temperature coupling group you've assigned, with a particular
> "ref-t" and "tau-t" valuable. But I am testing the bath models, so my
> question is can I attach two or more Langevin-type stochastic thermostats
> to only one group (or one atom) at the same time. Theoretically, it would
> be just a change to the equation of motion, but I don't know if it can be
> achieved by only changing the topology inputs. Or maybe one has to change
> the source code a bit?
> Any suggestions will be helpful.
> Thank you very much in advance!
> Lovuit
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