On 1/06/2012 12:18 AM, MD wrote:
Hi All,
I really need to know how to apply long range LJ correction to
calculate surface tension of TIP4P/2005 water. I can get 65 dyn even i
use vdw cut-off = 1.4 nm, but from the reference people can get 69 dyn.
I included the LJ Long range LJ correction using the following .mdp,
please note that i used: DispCorr = EnerPres, which means i included
the long range LJ correction for energy and pressure, but why i can
get only 65 dyn for surface tension. I can see Disper. corr. in the
.log file, but i saw
Table routines are used for coulomb: TRUE
Table routines are used for vdw: FALSE
That's normal for your choices of coulombtype and vdw-type.
I spend two weeks on this ,but still failed to know the reason,
because only myself do MD in my department. Can anyone help??
Yes. You can, by finding that 69 dyn reference and reading it :-)
Nothing else is worthwhile. I'm now going to stop giving you the same
advice each time you ask the same question.
Mark
title= Yo
cpp nbsp; = /usr/bin/cpp
include =
define =
integrator = md
tinit= 0
dt = 0.001
nsteps = 500
init_step= 0 brcomm-mode= Linear
nstcomm = 1
comm-grps=
bd-fric = 0
ld-seed = 1993
niter= 20
nstxout = 5000
nstvout = 8000
nstfout nb sp; = 8000
nstcheckpoint= 1000
nstlog = 5000
nstenergy= 5000
nstxtcout= 500
xtc-precision= 1000
xtc-grps =
energygrps =
nstlist = 5
ns_type nbsp;= grid
pbc = xyz
rlist= 1.4
domain-decomposition = no
coulombtype = PME
rcoulomb-switch = 0
rcoulomb = 1.4
epsilon-r= 1
vdw-type = Cut-off
rvdw-switch = 0*rvdw = 1.4
DispCorr = EnerPres
table-extension = 1
fourierspacing = 0.12
fourier_nx = 0
fourier_ny = 0
fourier_nz = 0
pme_order= 4
ewald_rtol = 1e-05
ewald_geometry nb sp;= 3d
epsilon_surface = 0
optimize_fft = no
gb_algorithm = Still
nstgbradii = 1
rgbradii = 2
gb_saltconc = 0
implicit_solvent = No
Tcoupl = v-rescale
tc-grps = System
tau_t nbs p; = 0.1
ref_t= 300
Pcoupl = no
Pcoupltype = isotropic
tau_p= 1
compressibility = 4.5e-5
ref_p= 1.0
andersen_seed= 815131
annealing= no
annealing_npoints =
annealing_time =
annealing_temp =
gen_vel = yes
gen_temp = 300
gen_seed = 1993
constraints = none
constraint-algorithm = Lincs
unconstrained-start = no
Shake-SOR= no
shake-tol= 1e-04 brlincs-order = 4
lincs-iter = 1
lincs-warnangle = 30
morse= no
*
*
*
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