I have already optimized my two molecules. Do I have to change any other commands? The only parameters set are the resource limits and "#P BP86/6-311++G**" ![]() Here is what I haveįrom my understanding, this should just move up all of the atoms of the top molecule by 0.2 angstroms in the Z direction.ĭo I just throw this stuff anywhere into the input file? What about the original cartesian coordinate array? Surely it has to stay since the "step" array calls back to atoms 101-112. I tried following this site's advice īut I'm not sure I constructed the input file correctly. I have the basis set/ correlation methods I need to use and the cartesian coordinates for all the atoms when they are arranged 3.0 angstroms apart. ![]() My professor told me gaussian has a scan function to do this but I'm having trouble figuring some things out. I have the cartesian coordinates for two molecules that are in a stacked position and I want to be able to calculate the potential energy at 0.2 angstrom steps from when the top molecule is 3.0 angstroms to 7.0 angstroms away in the z direction.
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