GROMACS modification: Yes/No
Hello, everyone, I’m working on using Green-Kubo equation to compute binary diffusion coefficients.
Is there any convenient method to apply this equation?
As far as I know, the velacc module in Gromacs can compute auto-correlation functions for one property which is related to self diffusion coefficient. However, the binary diffusion coefficient is also related to cross correlation functions from two properties.
In the Gromacs manual, a tool named xmgr is referred to compute cross correlation functions. But I can’t find any information related to xmgr. Could any one give me some more information about this?