I’m a year 13 student in the middle of doing a research project on entropy, and I want to do some reaserch into entropy within Enzyme catalysis. My idea was (as I need primary research) to model an enzyme catalysis reaction using this software, so I can get some numerical data of the reaction to discuss in my project. My main issue is I don’t think I have enough RAM / Storage to run a simulation, as I only have an ASUS laptop. So how feasible is using GROMACS to do this / is there another way I could do this? Thank you!
Ram and storage is almost never an issue with classical MD simulations.
The first question is what you actually want to simulate. If you want to simulate a chemical reaction, a classical molecular dynamics package is not going to work. You would need to the QM/MM, where you could use GROMACS for the MM part.