Fix/214 #248
Fix/214 #248
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@ricalessandri this could be interesting for you. I've made a wrapper around gen_coords, called gen_replicas. It works in the same way and has the same arguments as gen_coords. However, you can give it a set of mdp files using '-mdp' flag. It will then use gmx wrapper - which you have to install beforehand - to execute gromacs simulations in order of the given mdp files. So if you provide min.mdp, NVT.mdp and prod.mdp it will run energy minization, NVT and then the production run in a separate directory. So basically now you can get the energy minization and equilibration in one go. Added bonus if you set the '-nrepl' flag you can generate multiple replica. My idea was to combine this feature together with the automatic AA-ff generator. Because then you could to high throughput AA simulations quite easily. Are there other features you think could be useful? |
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