I am planning to do MD simulation of IDPs using charmm36m force field. The software I am planning to use is GROMACS 2019. Hence, my question is how do I get the charmm36m force field in GROMACS compatible way?
Our GROMACS port of the force field is here: http://mackerell.umaryland.edu/charmm_ff.shtml#gromacs
Hi Justin Lemkul
Thank you. yes, I saw the resource. So, if I use charmm36-mar2019.ff, then it shall be sufficient?
I got confused when I saw the python scripts, but those are only for CGenFF, I suppose.
The default protein force field in the port is C36m. The included CGenFF version is 4.1, as indicated in forcefield.doc.
If it may help. The parameters I used for GMX with force-field mars 2014 charmm36 are included in my thesis, however I'd advice to check references and confirm with other sources the parameters, and if any changes to current GMX software etc.
Chap. 6 of my thesis may give you a hint of what to expect from simulating intrinsically disordered proteins, even though insulin is a disulphide bond restrained protein.
Thesis Link
http://hdl.handle.net/1959.9/568798
I may upload full trajectory, parameters eventually to the thesis webpage or elsewhere, probably I'll tell on this project-site then
https://www.researchgate.net/project/A-Molecular-Dynamics-Analysis-of-Insulin
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