Hi,
I'm trying to parametrize paclitaxol with CHARMM general forcefield 36 but I get the error " 4-membered ether ring not known. "
Also, parametrizing the ligand with swissparm is not a good idea since it combines two force field parameters and doesn;t work with NAMD.
Any one has an idea on how to parametrize this molecule?
Hi, mahya
I think, 4- membered ether is not defined, therefore determine the group in your input. about second question, change dimension your box in x , y , z.
I am simulating graphene and chitosan with CHARM,
Can you and professor please tell me how can i cooperate about this project? this is my email
Did you try to do the parametrization through this website: https://cgenff.paramchem.org/
It seems to be a standard.
Check your geometry because it most likely is not being recognised properly. What is the mol2 output you get?
Use https://cgenff.paramchem.org/
- Badges
- Science topic
- Similar topics
- Chemistry
- Theoretical Chemistry
- Computational Chemistry
- Molecular Dynamics