Newest CHARMM36 port for GROMACS

[jalemkul]

@pbuscemi

The last part of the questions restated is : if I produce a top file natively for most of the molecules in a model, but the model also has lipids, then I should simply import and use the lipid ff version for all molecules. ?

There are topological differences in some lipids (e.g. charge) so you need to create the topology for the lipids with the LJ-PME version of the force field.

@pbuscemi

As a related aside, I’ve had what I believe is good success with gmx x2top even with sometimes having to modify atomnames2type, , but the Gromacs definition refers to a “primitive” result. Is there some reason to avoid x2top ?

Please start a new thread in the user forum for general topics like this.