On Aug 6, 2014, at 12:06 PM, Marc van der Kamp <marcvanderkamp.gmail.com> wrote:
> Dear Robin & Jason,
>
> Getting the test psf's in XPLOR format to pass chamber conversion was
> indeed as simple as using -xpsf instead of -psf to pass the psf file.
> Apologies for not noting that.
> I could not pass my original system (with XPLOR format), however; I think
> this may have to do with the 5+ character atom type names from CGenFF, but
> haven't had the opportunity to test this yet.
> I will try Sarah's solution when I get the chance - thanks, Sarah.
Does ParmEd handle the 5+ character atom types from CGenFF? (keep in mind that the -cmap flag should be deleted from chamber).
Thanks!
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Wed Aug 06 2014 - 09:30:05 PDT
