C----------------------------------------------------------------------- C I/O units used by the program C----------------------------------------------------------------------- C 9/18/99 - unit ifourier and filename fouriername included to identify C the file from which the coefficients of second-order Fourier expansion C of the local-interaction energy are read. C 8/9/01 - file for SCP interaction constants named scpname (unit iscpp) C included. C----------------------------------------------------------------------- C General I/O units & files integer inp,iout,igeom,intin,ipdb,imol2,ipdbin,ithep,irotam, & itorp,itordp,ifourier,ielep,isidep,iscpp,icbase,istat, & ientin,ientout,izs1,isecpred,ibond,irest2,iifrag,icart, & irest1,isccor common /iounits/ inp,iout,igeom,intin,ipdb,imol2,ipdbin,ithep, & irotam,itorp,itordp,ifourier,ielep,isidep,iscpp,icbase, & istat,ientin,ientout,izs1,isecpred,ibond,irest2,iifrag, & icart,irest1,isccor character*256 outname,intname,pdbname,mol2name,statname,intinname, & entname,prefix,secpred,rest2name,qname,cartname,tmpdir, & mremd_rst_name,curdir,pref_orig character*4 liczba common /fnames/ outname,intname,pdbname,mol2name,statname, & intinname,entname,prefix,pot,secpred,rest2name,qname, & cartname,tmpdir,mremd_rst_name,curdir,pref_orig,liczba C CSA I/O units & files character*256 csa_rbank,csa_seed,csa_history,csa_bank, & csa_bank1,csa_alpha,csa_alpha1,csa_bankt,csa_int, & csa_bank_reminimized,csa_native_int,csa_in common /csafiles/ csa_rbank,csa_seed,csa_history,csa_bank, & csa_bank1,csa_alpha,csa_alpha1,csa_bankt,csa_int, & csa_bank_reminimized,csa_native_int,csa_in integer icsa_rbank,icsa_seed,icsa_history,icsa_bank, & icsa_bank1,icsa_alpha,icsa_alpha1,icsa_bankt,icsa_int, & icsa_bank_reminimized,icsa_native_int,icsa_in,icsa_pdb common /csaunits/ icsa_rbank,icsa_seed,icsa_history,icsa_bank, & icsa_bank1,icsa_alpha,icsa_alpha1,icsa_bankt,icsa_int, & icsa_bank_reminimized,icsa_native_int,icsa_in,icsa_pdb C Parameter files character*256 bondname,thetname,rotname,torname,tordname, & fouriername,elename,sidename,scpname,sccorname,patname common /parfiles/ bondname,thetname,rotname,torname,tordname, & fouriername,elename,sidename,scpname,sccorname,patname character*3 pot C----------------------------------------------------------------------- C INP - main input file C IOUT - list file C IGEOM - geometry output in the form of virtual-chain internal coordinates C INTIN - geometry input (for multiple conformation processing) in int. coords. C IPDB - Cartesian-coordinate output in PDB format C IMOL2 - Cartesian-coordinate output in Tripos mol2 format C IPDBIN - PDB input file C ITHEP - virtual-bond torsional angle parametrs C IROTAM - side-chain geometry and local-interaction parameters C ITORP - torsional parameters C ITORDP - double torsional parameters C IFOURIER - coefficients of the expansion of local-interaction energy C IELEP - electrostatic-interaction parameters C ISIDEP - side-chain interaction parameters. C ISCPP - SCp interaction parameters. C IBOND - virtual-bond constant parameters and moments of inertia. C ISCCOR - parameters of the potential of SCCOR term C ICBASE - data base with Cartesian coords of known structures. C ISTAT - energies and other conf. characteristics from an MCM run. C IENTIN - entropy from preceeding simulation(s) to be read in. C SECPRED - SECONDARY STRUCTURE PREDICTION for dihedral constraint generation. C-----------------------------------------------------------------------