On Tue, Mar 22, 2016 at 8:09 AM, R.G. Mantell <rgm38.cam.ac.uk> wrote:
> Hi,
>
> I am following tutorial 18
> (http://ambermd.org/tutorials/advanced/tutorial18/) to run some constant
> pH MD, but I'm a bit confused by something written in section 2.
>
> '(For advanced users wishing to use pmemd or pmemd.cuda to run this
> initial stage, see the changeProtState command in the ParmEd program for
> setting protonation states directly in the prmtop). '
>
> Why would I not be able to run this with pmemd with the input as it is?
>
That sentence is a relic from when pmemd and pmemd.cuda did not support
constant pH MD. Now that it does, you are right. You can use the input
as-is. I will update the tutorial. Thanks for the report!
Jason
--
Jason M. Swails
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Received on Tue Mar 22 2016 - 09:30:04 PDT
