[gmx-users] problem in energy minimisation during inflategro process.

[Mark Abraham]

nitu sharma wrote:
> Dear Justin
> 

> 
> but even after doing this when i I have tried to do second step of 
> inflategro i.e energy minimisation step I got the error like this--
> 
> Fatal error:
> number of coordinates in coordinate file (inflated_dmpc.pdb, 13253)
>              does not match topology (inflated_dmpc.top, 15395)
> -------------------------------------------------------
> So can you suggest me what possible modification make it successfully 
> completed.
> 
> please If you have any idea let me know.

This is a pretty explicit error message. The existence of the list 
doesn't absolve you of the need to think about what you are doing and 
what might have gone wrong :-) Here, you need to observe what is in the 
coordinate file, compare that with what is in the .top file, and see 
what is causing a 2000-atom discrepancy.

Mark