[gmx-users] cg problem!!!

[nanyu101]

Dear gmx-users,

   I have tried to minimize the decane slab use steepest decent method, the system run normal,but the max-force is too large.So I want to use cg method to minimize the system, but system told me as following:

Conjugate Gradients:
   Tolerance         =  5.00000e+02
   Number of steps   =       200000
   F-Norm            =          nan

My em.mdp file is listed as following:
title               =  try decane
cpp                 =  /lib/cpp
define              =  -DFLEX_SPC
constraints         =  none
integrator          =  cg
ntcgsteep           =  50
nsteps              =  200000
nslist              =  5
ns_type             =  grid
pbc                 =  xyz
rlist               =  0.9
coulombtype         =  PME
rcoulomb            =  0.9
rvdw                =  1.1
fourierspacing      =  0.12
fourier_x           =  0
fourier_y           =  0
fourier_z           =  0
pme_order           =  4
ewald_rtol          =  1e-5
optimize_fft        =  yes
emtol               =  500
emstep              =  0.001
Tcoupl              =  no
pcoupl              =  no
gen_vel             =  no


would you please give me some assistants!!!

Best wishes,
Xianhui Wu
______________________________________
Best wishes,
nanyu
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