On Thu, May 7, 2015 at 12:58 PM, Yinglong Miao <yimiao.ucsd.edu> wrote:
> Dear Jason,
>
> Thanks a lot for your detailed reply. I just switched to the
> github.com/ParmEd/ParmEd repository.
>
It's usually in-sync with my fork, but not always. Commits to
ParmEd/ParmEd run through CI testing first before being merged. Commits to
my personal fork do not :).
> And with the charmm c36_aug14 (I may have used an earlier version
> previously) parameter files:
>
> http://mackerell.umaryland.edu/download.php?filename=CHARMM_ff_params_files/toppar_c36_aug14.tgz
> the following command works fine for me now:
> chamber -param par_all36_prot.prm -param par_all36_lipid.prm -param
> par_all36_cgenff.prm -str toppar_water_ions.str -psf
> 4mqs-apo-pro-mem-wb-0.0M.psf -crd 4mqs-apo-pro-mem-wb-0.0M.pdb
>
I do recall someone reporting an issue to me very similar if not identical
to this, and I found, like you, that the latest CHARMM parameter files
fixed the problem.
Good to hear.
All the best,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Thu May 07 2015 - 12:30:03 PDT
