phipsi

Calculate and plot the average phi and psi values from input dihedral data sets.

phipsi <dsarg0> [<dsarg1> ...] resrange <range> [out <file>]

<dsargX> Argument selecting data sets. Can specify more than 1.
resrange <range> Residue range to use (actually uses data set index).
[out <file>] Output file.

Calculate the average and standard deviation of [phi] and [psi] data set pairs, write to <file> with format:

#Phi Psi SD(Phi) SD(Psi) Legend

Where Phi is the average value of phi, Psi is the average value of psi, SD(Phi) is the standard deviation of phi, SD(psi) is the standard deviation of psi, and Legend contains text describing the phi and psi data sets used in the calculation. Periodicity is taken into account during averaging. The data sets must have been internally labeled as type ’phi’/’psi’ and must have a data set index set (actions like dihedral and multidihedral do this automatically).

For example:

parm ../DPDP.parm7
trajin ../DPDP.nc
multidihedral DPDP phi psi
run
phipsi DPDP[phi] DPDP[psi] out phipsi.dat resrange 1-22