[gmx-users] surface tension, Long range LJ correction, TIP4P/2005

[Mark Abraham]

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                   = 5000000
> init_step                = 0< br>comm-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< br>lincs-order              = 4
> lincs-iter               = 1
> lincs-warnangle          = 30
> morse                    = no
>
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> *
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