[gmx-users] protein in water

[Dana Reichmann]

Hi,

I am trying to run simulation of small protein (150 aa) in water. At 
early stages of the  full MD running I got warning:
" Step 92  Warning: pressure scaling more than 1%, mu: 1.01105 1.01105 
1.01105"
The running stopped by error: "Fatal error: ci = -1 should be in 0 .. 
-1 [FILE nsgrid.c, LINE 210]"

Does someone know how should I solve this problem?

Lots of thanks in advance.
Dana

The mdp file is

title               =  Yo
cpp                 =  cpp
define              =  -DPOSRES
constraints         =  all-bonds
integrator          =  md
dt                  =  0.002    ; ps !
nsteps              =  10000    ; total 20 ps.
nstcomm             =  1
nstxout             =  50
nstvout             =  1000
nstfout             =  0
nstlog              =  10
nstenergy           =  10
nstlist             =  10
ns_type             =  grid
rlist               =  1.0
rcoulomb            =  1.0
rvdw                =  1.0
; Berendsen temperature coupling is on in two groups
Tcoupl              =  berendsen
tc-grps             =  Protein  Non-Protein
tau_t               =  0.1      0.1
ref_t               =  300      300
; Energy monitoring
energygrps          =  Protein  Non-Protein
; Pressure coupling is not on
Pcoupl              =  no
tau_p               =  0.5
compressibility     =  4.5e-5
ref_p               =  1.0
; Generate velocites is on at 300 K.
gen_vel             =  yes
gen_temp            =  300.0
gen_seed            =  173529