+++ /dev/null
-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,ithep_pdb,irotam_pdb
- 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,ithep_pdb,irotam_pdb
- 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,
- & thetname_pdb,rotname_pdb
- common /parfiles/ bondname,thetname,rotname,torname,tordname,
- & fouriername,elename,sidename,scpname,sccorname,patname,
- & thetname_pdb,rotname_pdb
- 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-----------------------------------------------------------------------
projects / unres.git / blobdiff