Thanks Justin. That clarified a lot. I'm having trouble simulating the 1 molecule of gas methanol. I took the original energy minimized molecule and I'm trying to start it off on NVT using the following *.mdp file. I got rid of PBC (ns_type=simple) and I set rlist=infinite. After correcting some errors, "Can not have dispersion correction with pbc=no", (set dispcorr=no), and setting nstlist=0 since Gromacs says simulating without cut-offs is usually faster with nstlist=0, I now keep getting an error saying "Can not have nstlist<=0 with twin-range interactions". Should nstlist be =0 as it says in the Gromacs manual when simulating with no cut-offs for pbc=no? It says I can not have Ewald with pbc=no which makes sense but I don't know what to replace it with.
Thanks Justin. I appreciate your help. -- Best regards, Fabian F. Casteblanco Rutgers University -- Chemical Engineering PhD Student C: +908 917 0723 E: fabian.castebla...@gmail.com
nvt.mdp
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