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

[Peter Kroon]

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.


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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