[gmx-users] a basic question

[Mark Abraham]

Q733 wrote:
> 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 ?

Check out
http://wiki.gromacs.org/index.php/Errors#Number_of_coordinates_in_coordinate_file_does_not_match_topology

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

Don't do this. To make sure you #include only one force field in a .top
with multiple .itp #includes, do the #include from your .top file, not
your .itp files.

Mark