The can confirm the molsurf issue also happens to me about once every thousand frames, and not at all with LCPO.
> On Dec 5, 2014, at 5:29 AM, de Manzanos Guinot, Angela <angela.de-manzanos11.imperial.ac.uk> wrote:
>
> Hi,
>
> Just to let you know that when I try to calculate the binding energy using MMGBSA.py with MS=1, it fails to calculate the solvent accessible surface area (it returns a value -1.00) for some frames, this happens for both the receptor and the complex in the same frames, however it manages to calculate the SASA for all the frames in the ligand. When I look at the trajectory generated for this frames, it all looks fine, nothing strange happens in those frames where molsurf fails. This however doesn't happen when I calculate the SASA using LCPO.
>
> I am now going to calculate the SASA using LCPO, but I was wondering, what are the main differences in between algorithms? And why some people prefer calculating it with molsurf rather than with LCPO.
>
> Many thanks,
> Angela
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Received on Fri Dec 05 2014 - 09:00:02 PST
