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

Mark Abraham mark.j.abraham at gmail.com
Thu Nov 29 11:31:18 CET 2018


Unfortunately there is no way to generate matching inputs to grompp from a
.tpr file. In the longer term, we want that to be possible, but it will
require a total rework of how users specify inputs, and that's a large


On Thu, Nov 29, 2018 at 11:27 AM Peter Kroon <p.c.kroon at rug.nl> wrote:

> 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
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