[gmx-users] Running Grompp in reverse and backing up MD data

[Peter Kroon]

Hi all,


In the lab we're thinking about backup solutions for MD data (and in
particular gromacs produced data). Since trajectories tend to be large
we quickly decided that backing up the results of simulations is a waste
of disk space. Instead, we'll probably go for backing up the TPR files.

Now for the question: Is there an easy way of generating the files used
to generate the TPR files? For example the MDP file used to make a TPR
file? How about a top file (I assume the original split between top and
itp is lost)? I know I can get the starting configuration (gro) using
editconf.

And does anyone here have any other blinding insights on backing up MD data?


Cheers,

Peter