[gmx-users] shell MD

[Sergey]

My .mdp file is following:

title                    = spce
cpp                      = /lib/cpp
integrator               = md
cutoff-scheme            = verlet
nsteps                   = 50000
nstlist                  = 10
dt                       = 0.001
pbc                      = xyz
coulombtype              = pme
rlist                    = 1.2
rvdw                     = 1.2
rcoulomb                 = 1.2
rcoulomb_switch          = 1.0
rvdw_switch              = 1.0
gen_vel                  = yes
gen_temp                 = 290
gen_seed                 = 4545
DispCorr                 = Ener
; Pressure coupling     
Pcoupl                   = berendsen
Pcoupltype               = isotropic
; Time constant (ps), compressibility (1/bar) and reference P (bar)
tau_p                    = 1.0
compressibility          = 4.5e-5
ref_p                    = 1.0
; Temperature coupling  
Tcoupl                   = berendsen
; Groups to couple separately
tc-grps                  = System
; Time constant (ps) and reference temperature (K)
tau_t                    = 0.1
ref_t                    = 290
nstxout                  = 5000
nstvout                  = 0
nstfout                  = 0
; Checkpointing helps you continue after crashes
;nstcheckpoint            = 1000
; Output frequency for energies to log file and energy file
nstlog                   = 1000
nstenergy                = 1000
emtol                    = 0.8


04.07.2013, 12:53, "Sergey" <gandalfgray at yandex.ru>:
> Dear users,
>
> I'm trying to run MD with SWM4-DP model (data from
> http://virtualchemistry.org), but I always have error:
> "Can not invert matrix, determinant =".
>
> I did energy minimization etc. but it don't help...
>
> May be someone have complete stuff of files for
> shell MD, including .mdp file ?
>
> Sergey
> --
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