[gmx-users] SASA with rhombic dodecahedron

rajat desikan rajatdesikan at gmail.com
Mon Nov 10 09:49:13 CET 2014

Dear All,

SASA calculations of a solvated protein in a rhombic dodecahedron gives the
following warning:

WARNING: non-rectangular boxes may give erroneous results or crashes.
Analysis based on vacuum simulations (with the possibility of evaporation)
will certainly crash the analysis.

Is there any way to go about this? Repeating the simulation is
unfortunately not an option. Thanks.


Rajat Desikan (Ph.D Scholar)
Prof. K. Ganapathy Ayappa's Lab (no 13),
Dept. of Chemical Engineering,
Indian Institute of Science, Bangalore

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