[gmx-users] SASA with rhombic dodecahedron
tsjerkw at gmail.com
Mon Nov 10 11:34:19 CET 2014
Maybe try GMX 5. It appears this was fixed.
On Mon, Nov 10, 2014 at 9:49 AM, rajat desikan <rajatdesikan at gmail.com>
> 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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