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 an
Hi Rajat,
Maybe try GMX 5. It appears this was fixed.
Cheers,
Tsjerk
On Mon, Nov 10, 2014 at 9:49 AM, rajat desikan
wrote:
> Dear All,
>
> SASA calculations of a solvated protein in a rhombic dodecahedron gives the
> following warning:
>
> WARNING: non-rectangular boxes may give erroneous res
Thank you, Tsjerk. I will take a look. Are there any compatibility issues
with a 4.6.4 trajectory and GMX 5 analysis tools?
On Mon, Nov 10, 2014 at 4:04 PM, Tsjerk Wassenaar wrote:
> Hi Rajat,
>
> Maybe try GMX 5. It appears this was fixed.
>
> Cheers,
>
> Tsjerk
>
> On Mon, Nov 10, 2014 at 9:49
Hi Tsjerk,
Is this the resolved g_sas issue that you were alluding to?
http://redmine.gromacs.org/issues/1445
I don't know if it is the solution to using a non-rectangular box. SASA
calculations form an integral part of my conclusions, and I would like to
be sure about their calculation. Thanks.
