CHARMM36m parameters for 1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (Tic)

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1

Hello all,
Does any one know the CHARMM36M parameters for the 1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (Tic), the chi1 angle constrained analog of phenylalanine. I would like to perform MD simulations with CHARMM36M forcefield for a peptide containing TIC, but I can find parameters for the TIC.

Any help will be highly appreciated.

2

Hello Skamairese,

If you cannot find the parameters for a molecule, there are multiple webservers that can generate parameters such as Charmm-Gui, SwissParam, and the CGenFF webserver. Charmm-Gui is probably the easiest one to use and there are a lot of tutorials on the website.