Re: [ESPResSo] Non-cubic simulation box

[Olaf Lenz]

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Hello,

Jacob Kirkensgaard wrote:
| Is non-cubic simulations implemented in Espresso, especially in a NPT
| context. I would like to have  the possibility of the box to relax to
| some triclinic shape if necessary. Is something like this being
| considered by developers if not already implemented?

Rectangular non-cubic boxes are implemented, however general triclinic
boxes are not. Correspondingly, the NPT ensemble (thermostat
npt_isotropic) only allows for isotropic changes in the box volume so far.

I do not expect that anybody will implement triclinic boxes in the "old"
ESPResSo.  However, triclinic boxes will be implemented in ESPResSo++,
the reimplementation of ESPResSo that has just started. Unfortunately,
first public releases can not be expected before the end of the year.

Best regards
        Olaf
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