I need to coarse grain the side chain with a single atom. However, what force field parameters do I have to use. Does AMBER or CHARMM have any parameters and partial charges for coarse-grained side chains? Thanks in advance
Hi Vigneshwaran! You are talking about two atomistic force fields which have only parameters for atomistic simulations. In order to get hybrid force field you shall check a hybrid MM/CG force field for this. However, I am not sure that you will find the parameter which you are looking for but it might be not too difficult to derive them by yourself if you follow the methodology.
Thanks, Inna Ermilova . is there any method or procedure to derive the force field parameters from the atomistic parameters given. I need this particularly for partial charges and vanderwaal parameters
The short answer: Not really.
There is a wide range of CG force fields optimized for different problems utilizing different parameterization approaches (since it is about the correct balance between all interactions and less about the individual parameters of the beads). As such, the best approach would be to select a CG force field, which meets your needs.
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