hi everyone !
i have ask some questions about energy minimization before ,but still,there are problems !this time it show:
-------------------------------------------------------
Program mdrun, VERSION 3.3.1
Source code file: nsgrid.c, line: 226
Range checking error:
Explanation: During neighborsearching, we assign each particle to a grid
based on its coordinates. If your system contains collisions or parameter
errors that give particles very high velocities you might end up with some
coordinates being +-Infinity or NaN (not-a-number). Obviously, we cannot
put these on a grid, so this is usually where we detect those errors.
Make sure your system is properly energy-minimized and that the potential
energy seems reasonable before trying again.
Variable ci has value -2147483648. It should have been within [ 0 .. 250 ]
Please report this to the mailing list (gmx-users@gromacs.org)
-------------------------------------------------------
and my gro has no problem!my mdp is :
Program mdrun, VERSION 3.3.1
Source code file: nsgrid.c, line: 226
Range checking error:
Explanation: During neighborsearching, we assign each particle to a grid
based on its coordinates. If your system contains collisions or parameter
errors that give particles very high velocities you might end up with some
coordinates being +-Infinity or NaN (not-a-number). Obviously, we cannot
put these on a grid, so this is usually where we detect those errors.
Make sure your system is properly energy-minimized and that the potential
energy seems reasonable before trying again.
Variable ci has value -2147483648. It should have been within [ 0 .. 250 ]
Please report this to the mailing list (gmx-users@gromacs.org)
-------------------------------------------------------
and my gro has no problem!my mdp is :
title = lbfilm, 300K
cpp = /bin/cpp
define =
constraints = none
integrator = l-bfgs
;dt = 0.002 ; ps !
nsteps = 5000 ; total 60 ns.
nstlog = 1
nstenergy = 1
emtol = 10.0
emstep = 0.01
;nstcgsteep = 10
niter = 20
nbfgscorr = 10
nstlist = 1
ns_type = grid
pbc = xyz
coulombtype = PME
rlist = 1.1
rcoulomb = 1.1
vdwtype = switch
rvdw-switch = 0.9
rvdw = 1.0
Dispcorr = EnerPres
my system is two parell monolayes and the distance is 1.5 nm !
cpp = /bin/cpp
define =
constraints = none
integrator = l-bfgs
;dt = 0.002 ; ps !
nsteps = 5000 ; total 60 ns.
nstlog = 1
nstenergy = 1
emtol = 10.0
emstep = 0.01
;nstcgsteep = 10
niter = 20
nbfgscorr = 10
nstlist = 1
ns_type = grid
pbc = xyz
coulombtype = PME
rlist = 1.1
rcoulomb = 1.1
vdwtype = switch
rvdw-switch = 0.9
rvdw = 1.0
Dispcorr = EnerPres
my system is two parell monolayes and the distance is 1.5 nm !
could any one give me any advice?
thanks!
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