I ran a simulation and now wants to calculate distance between C-alpha atoms say for example atom number 300 and 402. Any idea how gmx post processing tool execute it?
I know VMD can do it but I was looking for some gromacs post-processing programme which can do it easily. Sometimes VMD crashes due to memory issues when you supposed to upload huge trajectory files.
How does one calculate the distance between a single group? The gmx distance syntax requires a selection to be made. If you choose the same group, which contains the same atoms, twice, the distance between their COMs is zero.
gmx distance calculates distances between pairs of positions as a function of time. Each selection specifies an independent set of distances to calculate. Each selection should consist of pairs of positions, and the distances are computed between positions 1-2, 3-4, etc.