I am new to MD / gromacs and I am trying to use MD not for biological system but for generic materials science. Specifically, I am trying to simulate the interaction between hydrophobic molecules (perfluorodecane) and water molecules.
I've downloaded multiple files from ATB for my molecule perfluorodecane, constructed topology & .gro files, and solvated the molecule. I used G54A7FF, modified version from ATB. When I conducted the energy minimization step, however, gromacs showed me a warning of
"The GROMOS force fields have been parameterized with a physically incorrect multiple-time-stepping scheme......"
, adding that they are considering to remove Gromos FF in the future. If this is true, I would like to use different FF than Gromos. But the itp file from ATB has a filename with G54A7FF, strongly suggesting that the itp won't work for other FFs. Is it okay for me to use FF such as OPLS? Please advise. Thank you so much.
Dear Parisa,
Thank you so much for your detailed & insightful reply!
OPLS however is not an option for me because I am investigating condensation / evaporation on a surface coated with perfluorodecane. I believe OPLS is optimized for modeling of liquids. I will look into x2top command as an alternative. Again I appreciate your reply.
It depends on at which conditions you want to simulate. You can also consider the REAXFF being able to run by LAMMPS, which is much better optimization for materials.
AMBER, CHARMM, GROMOS and the other biomolecular forcefields are mostly optimized for the standard condition.
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