[gmx-users] time effect of including PME calculation

Kai Zhuang kai.zhuang at gmail.com
Sun Jun 5 18:11:56 CEST 2005

hi all,

I ran a system without PME and pressure coupling, 4 days or so.
I am currently computing the exact same system with PME calculation
and pressure coupling included, it's the 7th day now and i'm a little
ansy as about when is it going to end and/or if i did something wrong.

how much is the generaly increase of run-time due to including PME?

the mdp file addition is:

coulombtype	=	PME
fourierspacing	=	0.10
pme_order	=	6
ewald_rtol	=	1e-5

; Pressure coupling
Pcoupl		=	berendsen
Pcoupltype	=	isotropic
tau-p		=	1.0
compressibility	=	4.5e-5
ref-p		=	1.0

all the rest i left the same as before.
Kai Zhuang
BioMedical Engineering @ University of Toronto
kai dot zhuang at gmail dot com
kai.zhuang at gmail.com

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