[gmx-users] Reg: Interfacial tension

[vinothkumar mohanakrishnan]

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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