From: Sruthi Sundaresan (bo20resch11002_at_iith.ac.in)
Date: Sat May 28 2022 - 04:49:49 CDT
I found no difference when I flipped the sign of *langevinPistonTarget* as
this parameter accepts only positive decimal values (Page:93 -
http://www.ks.uiuc.edu/Research/namd/cvs/ug.pdf):
LangevinPistonTarget < target pressure (bar) >
Acceptable Values: *positive decimal*
Description: Specifies target pressure for Langevin piston method. A
typical value would be 1.01325 bar, atmospheric pressure at sea level.
On Sat, May 28, 2022 at 12:49 PM Geist, Norman <
norman.geist_at_uni-greifswald.de> wrote:
> I have answered this before. In a periodic cell there is no such
> direction. Have you considered flipping the sign of langevinpistontarget?
>
> Bests
> Norman Geist
>
>
> Am Samstag, den 28-05-2022 um 08:38 schrieb Sruthi Sundaresan:
>
> Dear Users,
> I would like to know how to apply pressure on a membrane protein in one
> direction. I am running the simulations on NAMD3.0 and used the following
> lines in the input files to apply pressure:
>
>
> *useConstantArea yes;*
> *useflexiblecell yes;*
>
> *SurfaceTensionTarget 0.0;*
>
> *langevinPiston on;*
>
> *langevinPistonTarget 4000.00;*
>
> *langevinPistonPeriod 100.0;*
>
> *langevinPistonDecay 50.0;*
>
> The above lines help to apply pressure on the z-axis alone while keeping
> the area of the x-y plane constant.
> My system seems to get compressed along the z-axis, however, I'd like to
> know how to apply pressure selectively in one direction alone (either +z or
> -z).
>
> Thanks and regards,
>
>
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> Sruthi Sundaresan
>
> Ph.D. Research Scholar
>
> C/o Dr. Thenmalarchelvi Rathinavelan
>
> Molecular Biophysics Lab, Department of Biotechnology
>
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