Hi Justin, You had helped me earlier on calculating the heat of vaporization of methanol and it worked great. I'm just trying hard to understand conceptually what is the difference between simulating a liquid phase and a gas phase in Gromacs. I mean technically if we throw in 1000 molecules of component A, would it only be a gas if we made the box super huge? If we run NPT on a system, is that technically when we are compounding it together to find a liquid density? I'm just a bit confused on the difference. I've been simulating liquids up to this point so when I ran only NVT on a single gas molecule, I was trying to understand why we only run NVT on it (0 pressure so no pressure coupling).
Thanks for your expertise. -- Best regards, Fabian F. Casteblanco Rutgers University -- Chemical Engineering PhD Student C: +908 917 0723 E: fabian.castebla...@gmail.com -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
