[gmx-users] compiling 4.0.7 md run to Gromacs 4.5.3

Justin A. Lemkul jalemkul at vt.edu
Wed Jul 20 16:20:08 CEST 2011

גדעון לפידות wrote:
> Hi all,
> I was wondering if there is any way to take an MDrun done on Gromacs 
> 4.0.7 and converting it so it is compatible with Gromacs 4.5.4.

You will have to recreate the .tpr file since the file format has changed. 
Trajectory and coordinate files are version agnostic, so you can perform 
whatever analysis you like under the newer version on .xtc, .trr, .gro, etc. 
The .edr file will not be compatible under the newer version and there is no way 
to convert it.



Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


More information about the gromacs.org_gmx-users mailing list