************************************************************************** export command Leif Laaksonen CSC 1996 ************************************************************************** # # export dihedral (backbone) angles for a protein # expo$rt bbdi$hedrals File.Name # # export coordinates in various format # the structure number (Istruct) need also to be defined # (1) Ball & Stick, (2) CHARMM/CHARMm, (3) CHARMM free, # (4) Karplus = CHARMM, (5) OPENMOL, (6) PDB, # (7) PDBQ (AutoDock), (8) TINKER xyz, (9) UHBD (qcd), # (10) User definable, (11) Simple xyz # coor$dinates Istruct bands$tick File.Name File.Name disp$laymask char$mm File.Name File.Name disp$laymask free File.Name File.Name disp$laymask karp$lus File.Name File.Name disp$laymask open$mol File.Name File.Name disp$laymask pdb File.Name File.Name disp$laymask pdbq File.Name File.Name disp$laymask txyz File.Name File.Name disp$laymask uhbd File.Name File.Name disp$laymask user File.Name File.Name disp$laymask xyz File.Name File.Name disp$laymask # # export input (raw) input to external programs # GAMESS, extended Huckel program ICON8, MOPAC, # OpenMol and Probesurf # inpu$t game$ss IStrNum File.name icon$8 IStrNum File.name mopa$c IStrNum File.name open$mol IStrNum File.name prob$esurf IStrNum File.name # # export cluster matrix # clus$ter File.Name "File label text" # # export correlation array # corr$elation File.Name # # export model file (default gOpenMol structure file) # mode$l File.Name # # export distance time series (index and file name) # dist$ance list Ivalue File.Name dist$ance seri$es Ivalue File.Name # # export angle time series (index and file name) # angl$e list Ivalue File.Name angl$e seri$es Ivalue File.Name # # export torsion time series (index and file name) # tors$ion list Ivalue File.Name tors$ion seri$es Ivalue File.Name # # export radial distribution function # rdf File.name # # export mean square displacement data # msdi$splacement File.Name # # export root mean square fluctuation data # rmsf$luctuation File.name ************************************************************************** LUL/1996 **************************************************************************