gmx-tcaf(1) GROMACS Manual gmx-tcaf(1)NAMEgmx-tcaf - Calculate viscosities of liquids
SYNOPSIS
gmx tcaf [-f [<.trr/.cpt/...>]] [-s [<.tpr/.tpb/...>]] [-n [<.ndx>]]
[-ot [<.xvg>]] [-oa [<.xvg>]] [-o [<.xvg>]] [-of [<.xvg>]]
[-oc [<.xvg>]] [-ov [<.xvg>]] [-nice <int>] [-b <time>]
[-e <time>] [-dt <time>] [-[no]w] [-xvg <enum>] [-[no]mol]
[-[no]k34] [-wt <real>] [-acflen <int>] [-[no]normalize]
[-P <enum>] [-fitfn <enum>] [-beginfit <real>]
[-endfit <real>]
DESCRIPTION
gmx tcaf computes tranverse current autocorrelations. These are used to
estimate the shear viscosity, eta. For details see: Palmer, Phys. Rev.
E 49 (1994) pp 359-366.
Transverse currents are calculated using the k-vectors (1,0,0) and
(2,0,0) each also in the y- and z-direction, (1,1,0) and (1,-1,0) each
also in the 2 other planes (these vectors are not independent) and
(1,1,1) and the 3 other box diagonals (also not independent). For each
k-vector the sine and cosine are used, in combination with the velocity
in 2 perpendicular directions. This gives a total of 16*2*2=64 trans‐
verse currents. One autocorrelation is calculated fitted for each
k-vector, which gives 16 TCAFs. Each of these TCAFs is fitted to f(t) =
exp(-v)(cosh(Wv) + 1/W sinh(Wv)), v = -t/(2 tau), W = sqrt(1 - 4 tau
eta/rho k2), which gives 16 values of tau and eta. The fit weights
decay exponentially with time constant w (given with -wt) as exp(-t/w),
and the TCAF and fit are calculated up to time 5*w. The eta values
should be fitted to 1 - a eta(k) k2, from which one can estimate the
shear viscosity at k=0.
When the box is cubic, one can use the option -oc, which averages the
TCAFs over all k-vectors with the same length. This results in more
accurate TCAFs. Both the cubic TCAFs and fits are written to -oc The
cubic eta estimates are also written to -ov.
With option -mol, the transverse current is determined of molecules
instead of atoms. In this case, the index group should consist of mole‐
cule numbers instead of atom numbers.
The k-dependent viscosities in the -ov file should be fitted to eta(k)
= eta_0 (1 - a k2) to obtain the viscosity at infinite wavelength.
Note: make sure you write coordinates and velocities often enough. The
initial, non-exponential, part of the autocorrelation function is very
important for obtaining a good fit.
OPTIONS
Options to specify input and output files:
-f [<.trr/.cpt/...>] (traj.trr) (Input)
Full precision trajectory: trr cpt trj tng
-s [<.tpr/.tpb/...>] (topol.tpr) (Input, Optional)
Structure+mass(db): tpr tpb tpa gro g96 pdb brk ent
-n [<.ndx>] (index.ndx) (Input, Optional)
Index file
-ot [<.xvg>] (transcur.xvg) (Output, Optional)
xvgr/xmgr file
-oa [<.xvg>] (tcaf_all.xvg) (Output)
xvgr/xmgr file
-o [<.xvg>] (tcaf.xvg) (Output)
xvgr/xmgr file
-of [<.xvg>] (tcaf_fit.xvg) (Output)
xvgr/xmgr file
-oc [<.xvg>] (tcaf_cub.xvg) (Output, Optional)
xvgr/xmgr file
-ov [<.xvg>] (visc_k.xvg) (Output)
xvgr/xmgr file
Other options:
-nice <int> (19)
Set the nicelevel
-b <time> (0)
First frame (ps) to read from trajectory
-e <time> (0)
Last frame (ps) to read from trajectory
-dt <time> (0)
Only use frame when t MOD dt = first time (ps)
-[no]w (no)
View output .xvg, .xpm, .eps and .pdb files
-xvg <enum> (xmgrace)
xvg plot formatting: xmgrace, xmgr, none
-[no]mol (no)
Calculate TCAF of molecules
-[no]k34 (no)
Also use k=(3,0,0) and k=(4,0,0)
-wt <real> (5)
Exponential decay time for the TCAF fit weights
-acflen <int> (-1)
Length of the ACF, default is half the number of frames
-[no]normalize (yes)
Normalize ACF
-P <enum> (0)
Order of Legendre polynomial for ACF (0 indicates none): 0, 1, 2, 3
-fitfn <enum> (none)
Fit function: none, exp, aexp, exp_exp, vac, exp5, exp7, exp9, erf‐
fit
-beginfit <real> (0)
Time where to begin the exponential fit of the correlation function
-endfit <real> (-1)
Time where to end the exponential fit of the correlation function,
-1 is until the end
SEE ALSOgromacs(7)
More information about GROMACS is available at <http://www.gro‐
macs.org/>.
VERSION 5.0.6gmx-tcaf(1)
