[gmx-users] Question about different versions of gromacs

[Mark Abraham]

Nicolas Martinez wrote:
> Hello gromacs users
> I am using gromacs to perform MD simulations of a protein in a box of 
> water.
> My run input files (tpr file)are being prepared on my local machine 
> which has gromacs version  3.3.1 but my calculations are made on a 
> different machine who has gromacs 3.3.2.
> Should I be doing this?

The .tpr file format is backwards compatible, in that 3.3.2 can 
correctly interpret a 3.3.1 file, but any new features of 3.3.2 will not 
be available, and any algorithm changes will reflect the 3.3.2 
implementation. You will avoid problems by keeping things consistent, of 
course.

Mark