Re: [AMBER] Changing two conditions simultaneously in pmemd

From: Hannes Loeffler <>
Date: Mon, 18 May 2015 14:55:01 +0100

Hi Juan,

in what way would you expect to see "similar" results? A slight
difference e.g. in one input coordinate or some MD control parameter
will very quickly lead to different trajectories. So it is not clear
to me what you would hope to achieve with this.


On Mon, 18 May 2015 14:37:13 +0100
Juan Eiros Zamora <> wrote:

> Hi Hannes,
> It's just that I'm trying to replicate the MD protocol of a paper,
> but the authors used NAMD 2.9, and they stated in their Materials and
> Methods that they heat up the system and change the constraints at
> the same time. So I'm trying to introduce the least changes as
> possible in order to obtain similar results to them.
> But if it's not possible in AMBER then I will just do it sequentially
> as you suggested.

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Received on Mon May 18 2015 - 07:00:04 PDT
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