rg_analysis
Calculation of the radius of gyration of the protein (segid:BPTI)
[INPUT] psffile = ../BPTI_ionize.psf # protein structure file reffile = ../BPTI_ionize.pdb # PDB file [OUTPUT] rgfile = output.rg # RG file [TRAJECTORY] trjfile1 = ../BPTI_run.dcd # trajectory file md_step1 = 500000 # number of MD steps mdout_period1 = 500 # MD output period ana_period1 = 500 # analysis period repeat1 = 1 trj_format = DCD # (PDB/DCD) trj_type = COOR+BOX # (COOR/COOR+BOX) trj_natom = 0 # (0:uses reference PDB atom count) [SELECTION] group1 = segid:BPTI # selection group 1 [OPTION] check_only = NO # (YES/NO) analysis_atom = 1 # atom group mass_weighted = YES # (YES/NO)