那请问各位老师可以使用gmx distance来统计比 ...对于这个目的，可以用gmx pairdist实现 ...
gmx pairdist -f md.xtc -s md.tpr -ref "atomnr 5" -sel "atomnr 10"
To calculate distances between two selections, including minimum, maximum, and pairwise distances, use gmx pairdist. Options Options to specify input files: -f [<.xtc/.trr/...>] (traj.xtc) (Optional) Input trajectory or single configuration: xtc trr cpt gro g96 pdb tng -s [<.tpr/....
standard deviation for each individual distance, calculated over the frames. Note thatgmxdistancecalculates distances between fixed pairs (1-2, 3-4, etc.) within a single selection. To calculate distances between two selections, including minimum, maximum, and pairwise distances, usegmxpairdist. ...
disre-weighting = Equal ; Force weighting of pairs in one dist rest: Equal or Conservative disre-mixed = no ; Use sqrt of the time averaged times the instantaneous violation disre-fc = 1000 disre-tau = 0 nstdisreout = 100 ; Output frequency for pair distances to energy ...