Constant-pressure MD with cell symmetry preserved

Iain Bethune ibet... at epcc.ed.ac.uk
Fri Dec 13 12:24:14 CET 2013


Hi all,

Is it possible in CP2K to do MD in NPT ensemble where the cell can expand/contract but maintaining symmetry (in this case orthorhombic)?  The NPT_I ensemble forces all axes to expand isotropically, but the system should expand anisotropically, and NPT_F allows the axes to ‘slop’ back and forwards around 90 degrees too much.  Seems like there is support in CELL_OPT (KEEP_SYMMETRY / KEEP_ANGLES) but nothing I could see for MD. Am I missing something and it is possible to define the symmetry constraint elsewhere, or is this just not implemented?

Cheers

- Iain

--

Iain Bethune
Project Manager, EPCC

Email: ibet... at epcc.ed.ac.uk
Twitter: @IainBethune
Web: http://www2.epcc.ed.ac.uk/~ibethune
Tel/Fax: +44 (0)131 650 5201/6555
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Addr: 2404 JCMB, The King's Buildings, Mayfield Road, Edinburgh, EH9 3JZ








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