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Allow user to provide a stress matrix in the input file for anisotropic barostat #185

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Luthaf opened this issue Jun 8, 2017 · 0 comments
Open

Allow user to provide a stress matrix in the input file for anisotropic barostat #185

Luthaf opened this issue Jun 8, 2017 · 0 comments
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@Luthaf
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Luthaf commented Jun 8, 2017

Anisotropic barostat like AnisoBenrendsenBarostat can be constructed with either an isotropic (hydrostatic) pressure, or a full stress matrix.

We only expose the first way in the input, also having the second one might be desirable.
@Luthaf Luthaf added the A-Input label Jun 9, 2017
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