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

Justin A. Lemkul jalemkul at vt.edu
Wed Jul 20 16:24:35 CEST 2011

Justin A. Lemkul wrote:
> 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.

I based this answer presupposing that you want to run simulations using 4.5.4 
using information from 4.0.7.  Newer versions can read older formats, but they 
cannot append (in the case of the .edr file) and there may be other assorted 
issues.  All analysis should work fine, though.



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


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