Force field file for GROMACS

vladislavivanistsev / RTIL-FF

Gromacs Topology Files for common Ionic Liquids

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Force field file for GROMACS #15

Open ghost opened 1 year ago

ghost commented 1 year ago

Hi ! Thank your for topologies. Could you make a short guide on how to use them in GROMACS. I suppose they need this structure molecule.itp ion.itp force_field.itp topol.top(where everything is linked with several #include). Can you upload also force field.itp file for GROMACS ?

vladislavivanistsev commented 1 year ago

Check these examples: https://github.com/vilab-tartu/NaRIBaS There should be all files needed. Also consider using this tool https://github.com/paduagroup/fftool