I want to perform a molecular dynamic simulation of a covalent organic framework(COF) in Gromacs using the CHARMM36 force field. The COF has 384 atoms and I have a problem with parametrizing and getting the right topology because CGenFF and Swissparam both can't calculate the parameters of COF due to the hundreds of atoms.
Are there alternative websites or any other ways to get parameters?
Kalindu Fernando
Hi Mohsen,
You can try to generate topologies for your COF using CHARMM-GUI. Here is the link for access,
https://charmm-gui.org/
Hope this may help you !
Best,
Kalindu
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Mohsen Soroushmanesh
@Kalindu Fernando
Thank you for your response. It worked perfectly.
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