[gmx-developers] Format of Gromacs files
nvervell at club-internet.fr
Sat Oct 7 22:08:22 CEST 2006
I am totally new to this list, so I am going to introduce myself.
I am working on the Jmol project , a Java open-source molecular viewer.
I am also interested in the Folding At Home , a distributed computing
projects about protein folding.
They have just released a client based on Gromacs capable of running on
a GPU instead of a CPU.
I have done a web page  allowing Folding At Home contributors to see
the proteins they are working on in 3D.
Currently, I can only read the information from the CPU client, not by
the GPU client because the GPU client outputs less files.
I want to be able to add the proteins that are dealt with by the GPU
client, so I need to be able to read the files from Jmol.
I have the following files available :
- a .ckp file
- a .dat file
- a .dyn file (small)
- a .edr file (small)
- a .tpr file
- a. trr file (empty)
- a .xtc file
If I understand correctly (correct me if I am wrong), I would need to read:
- the .tpr file containing system topology, coordinates
- eventuallly, the .xtc file containing the trajectories
But, I can't find the description of .tpr file format.
I found a short description of the .xtc file format.
Any help will be appreciated.
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