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

C21-C22-C2**3**-C24

C31-C32-C3**3**-C34

and

C22-C23-C2**4**-C25

C32-C33-C3**4**-C35

_________________________

Rick Venable

computational chemist