Hello,
I'm curious about whether or not it is possible to use the "Conformers" module to calculate molecular conformations on a substrate. I have constructed a non-periodic boron nitride substrate and optimized a geometry for an alkane on the surface. However, when I run the Conformer calculation, it specifies that it can only be performed on a single molecule. I guess my question is, can I specify that the calculation only consider motion in the alkane, but retain the binding potential that exists from the substrate?
I'm curious about whether or not it is possible to use the "Conformers" module to calculate molecular conformations on a substrate. I have constructed a non-periodic boron nitride substrate and optimized a geometry for an alkane on the surface. However, when I run the Conformer calculation, it specifies that it can only be performed on a single molecule. I guess my question is, can I specify that the calculation only consider motion in the alkane, but retain the binding potential that exists from the substrate?