The input script in the next post extracts torsion time series for 2 torsions of both chains of a lipid; for a simulation with 72 lipids, this is 72*4 time series, which are defined (via ENTER) in a loop, the trajectory is processed, and each time series is converted to a normalized histogram in another loop. The script expects 3 arguments: N (number of .trj files), and T1 and T2, which are the higher-numbered C atom of the central bond of the torsion, i.e.

charmm N:25 T1:3 T2:4 < chnhst.inp >& chnhst.out

will compute histograms from 25 .trj files for all instances of




Rick Venable
computational chemist