[gmx-users] Reg: Interfacial tension
vinothkumar mohanakrishnan
kmvinoth at gmail.com
Thu Nov 25 07:38:45 CET 2010
Hi all
I want to calculate the interfacial tension of two immiscible liquids using
the surface tension option in gromacs. when i do that i am getting the error
message as
"One of the box vectors has become shorter than twice the cut-off length or
box_yy-|box_zy| or box_zz has become smaller than the cut-off.".I dont know
what is it due to?. Below is my mdp file used for the mdrun. any help is
highly appreciated.
integrator = md
nsteps = 500000
dt = 0.002
nstxout = 1000
nstvout = 1000
nstenergy = 1000
nstlog = 1000
nstxtcout = 1000
xtc_precision = 1000
xtc_grps = system
constraint_algorithm = shake
constraints = none
unconstrained_start = yes
shake_tol = 0.0001
morse = no
ns_type = grid
nstlist = 5
rlist = 1.0
coulombtype = PME
rcoulomb = 1.0
vdwtype = Cut-off
rvdw = 1.0
pme_order = 4
fourierspacing = 0.16
pbc = xyz
tcoupl = V-rescale
tc-grps = system
tau_t = 0.1
ref_t = 300
pcoupl = Berendsen
pcoupltype = surface-tension
tau_p = 1.0 1.0
ref_p = 510 1.0
compressibility = 4.50e-5 0
DispCorr = EnerPres
gen_vel = no
Regards
Vinoth
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