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

[Mark Abraham]

Hi,

On Thu, Nov 29, 2018 at 12:43 PM Peter Kroon <p.c.kroon at rug.nl> wrote:

> Hi Mark,
>
> thanks for the rapid reply!
>
> Hmmn. It doesn't have to be exactly matching input. An equivalent to
> e.g. mdout.mdp produced by grompp would already be good enough for my
> purposes. The same goes for a top file containing only the interactions
> relevant to the system.
>

Unfortunately, it's on you to back up your inputs.

Mark


> Peter
>
> On 29-11-18 11:31, Mark Abraham wrote:
> > Hi,
> >
> > 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
> > effort!
> >
> > Mark
> >
> > 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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