Brief description of tools/files: plumed for targeted molecular dynamics
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can anyone please help me with the patching of plumed . I have installed plumed with a single command
conda install -c conda-forge plumed
then when i tried patching it with gromacs , it showed a error saying that plumed was not configured with mpi so you cannot use it with gromacs configured with mpi . Given my inability to understand programming languages and i dont know most of the commands in terminal , i just know handful of them which are required for normal gromacs simulations .
I think technically speaking you are patching GROMACS with plumed as plumed is the addon to GROMACS. Anyway, this is a problem related to plumed rather than GROMACS so the correct forum to ask this question isn’t really this but rather plumed’s one!
The error is telling you that GROMACS was compiled with mpi, which requires that plumed is also compiled against the same mpi libraries to be able to patch correctly the GROMACS installation and use all mpi features. I do not think that installing plumed with conda is a good idea, as you have a very poor control of what you are doing (e.g. no mpi configuration), it may be way better to follow the official plumed installation guide.
I guess your best shot is to source GROMACS, see what libraries it uses, and compile plumed against those before patching. Also keep in mind that ideally the patching is BEFORE the installation step, that is, first you install plumed, then you patch GROMACS with plumed and lastly you install GROMACS.