GROMACS version: 2023
GROMACS modification: Yes
Here post your question
Hi,
I’m a noob at Gromacs and now trying to build a NMA/water solution for MD running.
Several research and posts said they run the system with OPLS-AA without more details.
( [
Hydrophobic Collapse in N-Methylacetamide–Water Mixtures
](https://pubs.acs.org/doi/10.1021/acs.jpca.8b00276), [
Development and Testing of the OPLS All-Atom Force Field on …
](https://pubs.acs.org/doi/10.1021/ja9621760))
No explicit text of NMA in “opls-aa.ff”, ACE+NME may work, but I have no idea how to do that.
What is the proper way?
Cheers
Jitai Yang