That's useful information, thanks! I'll continue with pmemd.cuda in that
case.
On 2016-03-22 16:03, Jason Swails wrote:
> 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
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Received on Tue Mar 22 2016 - 11:00:03 PDT
