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<div style="">Hi,<br>
<br>
I've come across this error when performing grompp of my pull files before an afm simulation. I'm not really sure I understand why it's saying it ... I've checked over my index file and the atom is part of the solvent I've solvated the box with during genbox
commands. <br>
<br>
The input on the grompp I performed was ... <br>
grompp -f md_pull.mdp -c npt.gro -p topol.top -n index.ndx -t npt.trr -o pull.tpr
<br>
which produced the error below ... <br>
<br>
-------------------------------------------------------<br>
Program grompp, VERSION 4.5.3<br>
Source code file: readir.c, line: 1371<br>
<br>
Fatal error:<br>
Invalid atom number 101717 in indexfile<br>
-------------------------------------------------------<br>
What is it I'm doing wrong?! :-S I'm not even really sure where the error lies with this one? Is it a step I've performed earlier that's incorrect? Can I just remove this atom from the index file and hope for the best?
<br>
<br>
Thanks loads<br>
Natalie<br>
<br>
<br>
mdp file I used is below ... <br>
</div>
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title = Umbrella pulling simulation <br>
define = -DPOSRES_B<br>
; Run parameters<br>
integrator = md<br>
dt = 0.001<br>
tinit = 0<br>
nsteps = 5000000 ; 10 ns <br>
nstcomm = 1<br>
; Output parameters<br>
nstxout = 50000 ; every 100 ps<br>
nstvout = 50000 <br>
nstfout = 5000<br>
nstxtcout = 5000 ; every 10 ps<br>
nstenergy = 5000<br>
; Bond parameters<br>
constraint_algorithm = lincs<br>
constraints = all-bonds<br>
continuation = yes ; continuing from NPT <br>
; Single-range cutoff scheme<br>
nstlist = 5<br>
ns_type = grid <br>
rlist = 1.4<br>
rcoulomb = 1.4<br>
rvdw = 1.4<br>
; PME electrostatics parameters<br>
coulombtype = PME<br>
fourierspacing = 0.12<br>
fourier_nx = 0<br>
fourier_ny = 0<br>
fourier_nz = 0<br>
pme_order = 4<br>
ewald_rtol = 1e-5<br>
optimize_fft = yes<br>
; Berendsen temperature coupling is on in two groups<br>
Tcoupl = Nose-Hoover<br>
nsttcouple = -1<br>
tc_grps = Protein Non-Protein <br>
tau_t = 0.1 0.1<br>
ref_t = 310 310<br>
; Pressure coupling is on<br>
Pcoupl = Parrinello-Rahman <br>
pcoupltype = isotropic<br>
tau_p = 1.0 <br>
compressibility = 4.5e-5<br>
ref_p = 1.0<br>
; Generate velocities is off<br>
gen_vel = no <br>
gen_temp = 310<br>
gen_seed = 1<br>
; Periodic boundary conditions are on in all directions<br>
pbc = xyz<br>
; Long-range dispersion correction<br>
DispCorr = EnerPres<br>
; Pull code<br>
pull = umbrella<br>
pull_geometry = distance ; can't get PMF with direction<br>
pull_dim = N N Y<br>
pull_start = yes <br>
pull_ngroups = 1<br>
pull_group0 = C-Terminal <br>
pull_group1 = N-Terminal<br>
pull_init1 = 0<br>
pull_rate1 = 0.005<br>
pull_k1 = 1500 ; kJ mol^-1 nm^-2<br>
pull_nstxout = 1000 ; every 2 ps<br>
pull_nstfout = 1000 ; every 2 ps </div>
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