On Tue, Mar 22, 2016 at 11:37 AM, Marcos Serrou do Amaral <
marcossamaral.gmail.com> wrote:
> On Tue, Mar 22, 2016 at 8:09 AM, R.G. Mantell <rgm38.cam.ac.uk> wrote:
>
> > Why would I not be able to run this with pmemd with the input as it is?
>
>
> You can run it using pmemd, pmemd.MPI, or pmemd.cuda. But, if you want to
> set initial states for titratable residues before minimization stage, you
> need to use ParmEd program instead of cpin file.
>
This used to be the case, but not anymore. pmemd and pmemd.cuda really do
behave like sander does now.
All the best,
Jason
--
Jason M. Swails
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Received on Tue Mar 22 2016 - 10:00:02 PDT
