When using auto1dmin, ARC gives a minimum distance between the bath gas and the molecule of interest of 2 A and maximum distance of 5 A. When running for larger molecules, it might make sense that the distance between the two molecules increase. To make auto1dmin more reliable, it might make sense to use adapt the range of distance depending on the size of the molecule and bath gas. For example, when running a C4H10O3, the original settings failed, but the adjusting to 3 A and 6 A gave lennard jones parameters
It also seems like the wider range given, the longer it takes to run.
alongd
commented
5 years ago
When using auto1dmin, ARC gives a minimum distance between the bath gas and the molecule of interest of 2 A and maximum distance of 5 A. When running for larger molecules, it might make sense that the distance between the two molecules increase. To make auto1dmin more reliable, it might make sense to use adapt the range of distance depending on the size of the molecule and bath gas. For example, when running a C4H10O3, the original settings failed, but the adjusting to 3 A and 6 A gave lennard jones parameters
It also seems like the wider range given, the longer it takes to run.