Hello community,
I followed and completed the "Generating a MS Martini 3 Forcefield and Bead Topology" tutorial. I have a few questions during the practice.
- Is there a general rule for determining which atoms should be grouped into a motion group and then mapped to a bead? In the tutorial, the CA bead represents four carbon atoms, which seems consistent with a standard Martini mapping. However, the NC, PO, and GL1 beads each contain more than four heavy atoms, while the CB bead contains only three carbon atoms. How should these discrepancies be interpreted when defining bead mappings?
- I manually assigned Martini force field types to all beads. Is there a specific reason to run the Force Field Generator script to create the .off file? If the Martini bead types have already been assigned correctly, can I simply select the Martini force field from the Force Field dropdown menu in the Energy tab instead of generating a custom force field file?
- A minor issue I noticed: After running the Force Field Generator, the force field type assigned to each bead is identical to the bead name itself. In the tutorial, the bead names and force field types appear to be different, as shown in the labels. This does not seem to affect the simulation results.
- In the tutorial, several bond and angle parameters are modified, and some bonded interactions are removed. Is this step always necessary, or is it only required when reproducing a parameterized model from a specific publication? If these bonded parameters are removed, are the corresponding interactions simply omitted from the force field, or are they treated as rigid constraints?
- I found polarizable Martini water model here: https://r1132100503382-eu1-3dswym.3dexperience.3ds.com/community/swym:prd:R1132100503382:community:PicGX_96TjmPwe9tdYLC4w?content=swym:prd:R1132100503382:qnaquestion:UKpaKSyUQCWXSAfHGmrAOAIs this still compatible with Martini 3?
Thank you so much for the insights and suggestions.
