Re: [AMBER] Does Scaled MD require NVT ensemble?

From: Ross Walker <>
Date: Fri, 19 Aug 2016 10:13:12 -0400

Hi Harsh,

I am not sure it is a specific requirement but I could certainly perceive that there might be issues with running it in NPT if the virial is not properly defined. That said one could use the Monte Carlo barostat which does not need a virial and I don't see any reason why that would not work. Ultimately though it might be better to equilibrate well in NPT and then switch on scaled MD in NVT. You may want to contact the authors of the paper (I don't think they are subscribed to this list) and ask them directly. If you get a definitive answer please post it back here so myself and others can read it.

All the best

> On Aug 19, 2016, at 02:20, Harshavardhan Khare <> wrote:
> Hi,
> I am wondering if scaled MD (in Amber 14) is required to be performed in
> NVT ensemble.
> I have come across a few papers, all of which have mentioned NVT for
> production scaled MD. On the other hand, the conventional (or standard) MD
> and even the accelerated MD simulations seem to be frequently performed in
> NPT ensemble.
> Is there any specific reason for not using NPT for scaeld MD?
> regards,
> Harsh
> -------------
> Harshavardhan Khare,
> Dept. of Physics,
> Indian Institute of Science,
> Bangalore
> _______________________________________________
> AMBER mailing list

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Received on Fri Aug 19 2016 - 07:30:02 PDT
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