Parameters for non-carbonyl double bond in 4-membered ring
02/23/23 03:55 PM
I am trying to generate the parameters for the ligand in cgenff website. The ligand contains a 4-mem ring with non-carbonyl double bond, but the non-carbonyl double bond in 4-membered ring is not supported in cgenff. So, I try to upload a similar ligand to generate the parameters and change the atom type to the original ligand. Then I use the CHARMM-GUI to get the input file for gromacs, it dosen't work out, it says there are parameters missed. I am wondering what else I should do to solve the issue. Thanks a lot.