[gmx-users] about the position-restrained MD.

[Mark Abraham]

Liu Lin wrote:
> thanks for your reply!
> 
> but I do not understand. The posre.itp and the .top files are built by 
> the "pdb2gmx"
> they should be matched. Why does it happen that the position restraints 
> file does not match the topology file .Could you tell me where I can 
> find the reason.

Probably either the posre.itp or .top files have been edited in a manner
inconsistent with each other, or you are using files that don't
correspond to each other. If all else fails, make a new working
directory and repeat your pdb2gmx and/or solvation step to make sure the
.top and posre.itp must correspond...

Mark