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<DIV><FONT size=2>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
).</FONT></DIV>
<DIV><FONT size=2>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
?</FONT></DIV>
<DIV><FONT size=2>here is the mdp file</FONT></DIV>
<DIV><FONT
size=2>title
=
<BR>cpp
= /lib/cpp
-traditional-cpp<BR>include
=
none<BR>define
=<BR>constraints = none ;h-bonds<BR>lincs_iter =
4</FONT></DIV>
<DIV> </DIV>
<DIV><FONT size=2>; RUN CONTROL PARAMETERS =
<BR>integrator
= steep</FONT></DIV>
<DIV> </DIV>
<DIV><FONT
size=2>tinit
=
0<BR>dt
= 0.001 ;
ps<BR>nsteps
= 6000</FONT></DIV>
<DIV> </DIV>
<DIV><FONT size=2>nstxtcout = 100
; pos to xtc file</FONT></DIV>
<DIV> </DIV>
<DIV><FONT size=2>nstlist =
5<BR>ns_type =
grid<BR>rlist =
1.0<BR>coulombtype =
PME<BR>rcoulomb =
1.0<BR>vdw-type =
Cut-off<BR>rvdw =
1.0<BR>fourierspacing = 0.095 ; default to
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</FONT></DIV>
<DIV> </DIV>
<DIV><FONT size=2>; ENERGY MINIMIZATION OPTIONS =
<BR>emtol = 100.0 ; default to
100<BR>emstep = 0.02 ; default to
0.01<BR></FONT></DIV>
<DIV><FONT size=2>here is the topology file,and I have added the ffgmx
forcefield into "lipid1.itp"</FONT></DIV>
<DIV><FONT size=2></FONT> </DIV>
<DIV><FONT size=2>#include "lipid1.itp"<BR>#include "dppc.itp"</FONT></DIV>
<DIV> </DIV>
<DIV><FONT size=2>[ moleculetype ]<BR>;
molname nrexcl<BR>SOL 2</FONT></DIV>
<DIV> </DIV>
<DIV><FONT size=2>[ atoms ]<BR>; nr type resnr
residue atom cgnr
charge mass <BR>
1 OW 1 SOL
OW 1
-0.82 15.99940<BR> 2 HW
1 SOL
HW1 1
0.41 1.00800<BR> 3
HW 1 SOL
HW2 1 0.41
1.00800</FONT></DIV>
<DIV> </DIV>
<DIV><FONT size=2><BR>[ settles ]<BR>; OW funct doh dhh<BR>
1 1 0.1 0.16330</FONT></DIV>
<DIV> </DIV>
<DIV><FONT size=2>[ exclusions
]<BR>1 2 3<BR>2 1 3<BR>3 1 2</FONT></DIV>
<DIV> </DIV>
<DIV><FONT size=2>[ system ]<BR>; name<BR>DSPC in water</FONT></DIV>
<DIV> </DIV>
<DIV><FONT size=2>[ molecules ]<BR>;
name number<BR> DSP
64<BR> SOL 1599<BR></DIV>
<DIV><BR></DIV></FONT></BODY></HTML>