Re: [AMBER] Tutorial 18 - CpHMD with pmemd

From: Jason Swails <jason.swails.gmail.com>
Date: Tue, 22 Mar 2016 12:36:01 -0400

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
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Mar 22 2016 - 10:00:02 PDT
Custom Search