[gmx-users] a basic question

Q733 sansanqin00 at mails.tsinghua.edu.cn
Sat Aug 11 05:36:18 CEST 2007


Hello everyone, I met with a problem today. I tried to simulate dppc lipid in water.However, when I want to minimize energy ,the grompp showed the error message like this: "number of coordinates in coordinate file (box.gro 8253 ) doesn't match  topology ( topol.top , 0 ).
I have used gromacs for sometime and checked the topology and itp file carefully , but can't find out the problem.can anyone help me ?
here is the mdp file
title                    = 
cpp                      = /lib/cpp -traditional-cpp
include                  = none
define                  =
constraints    = none ;h-bonds
lincs_iter   = 4

; RUN CONTROL PARAMETERS = 
integrator               = steep

tinit                    = 0
dt                       = 0.001 ; ps
nsteps                   = 6000

nstxtcout    = 100     ; pos to xtc file

nstlist     = 5
ns_type     = grid
rlist      = 1.0
coulombtype    = PME
rcoulomb     = 1.0
vdw-type     = Cut-off
rvdw      = 1.0
fourierspacing   = 0.095 ; default to 0.12
fourier_nx    = 0
fourier_ny    = 0
fourier_nz    = 0
pme_order    = 4
ewald_rtol    = 1e-5
optimize_fft   = yes

; ENERGY MINIMIZATION OPTIONS = 
emtol      = 100.0 ; default to 100
emstep     = 0.02  ; default to 0.01

here is the topology file,and I have added the ffgmx forcefield into "lipid1.itp"

#include "lipid1.itp"
#include "dppc.itp"

[ moleculetype ]
; molname nrexcl
SOL  2

[ atoms ]
;   nr   type  resnr residue  atom   cgnr     charge       mass 
     1    OW    1 SOL     OW      1      -0.82   15.99940
     2    HW     1 SOL    HW1      1       0.41    1.00800
     3    HW     1 SOL    HW2 1       0.41    1.00800


[ settles ]
; OW funct doh dhh
  1   1   0.1     0.16330

[ exclusions ]
1 2 3
2 1 3
3 1 2

[ system ]
; name
DSPC in water

[ molecules ]
; name number
 DSP      64
 SOL      1599


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