[gmx-users] How to fix the box size during the simulation?

João Henriques joao.m.a.henriques at gmail.com
Thu Oct 18 12:42:55 CEST 2018

"Is it possible to fix dimensions of the simulation box during the
production run?" ---> Of course, simulate in the canonical ensemble (NVT).
The isothermal-isobaric ensemble (NPT) employs a barostat, which means that
the box volume will have to vary in order to keep the pressure constant.


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