Thank you Bill,
Is it possible for me to apply constant pressure with periodic boundary condition along Z direction only, while keeping the four walls parallel to the Z-axis fixed. I want to apply this boundary because my protein is long and I plan to do SMD. If I use constant volume, the computational cost will be too huge.
-----Original Message-----
From: Bill Ross [mailto:ross.cgl.ucsf.edu]
Sent: Sunday, 7 August 2016 11:59 AM
To: AMBER Mailing List <amber.ambermd.org>
Subject: Re: [AMBER] How to fix the wall of the water box in amber
To keep the box walls from moving, use constant volume (NVT).
When adding waters in leap, it is normal to equilibrate at constant pressure before going to constant volume.
Bill
On 8/6/16 6:17 PM, Ming Tang wrote:
> Dear list,
>
> Is there a way to fix the wall of the water box in amber?
>
> Thank you.
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> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
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Received on Sat Aug 06 2016 - 23:00:02 PDT
