1 C-----------------------------------------------------------------------
2 C I/O units used by the program
3 C-----------------------------------------------------------------------
4 C 9/18/99 - unit ifourier and filename fouriername included to identify
5 C the file from which the coefficients of second-order Fourier expansion
6 C of the local-interaction energy are read.
7 C 8/9/01 - file for SCP interaction constants named scpname (unit iscpp)
9 C-----------------------------------------------------------------------
10 C General I/O units & files
11 integer inp,iout,igeom,intin,ipdb,imol2,ipdbin,ithep,irotam,
12 & itorp,itordp,ifourier,ielep,isidep,iscpp,icbase,istat,
13 & ientin,ientout,izs1,isecpred,ibond,irest2,iifrag,icart,
14 & irest1,isccor,ithep_pdb,irotam_pdb,
16 common /iounits/ inp,iout,igeom,intin,ipdb,imol2,ipdbin,ithep,
17 & irotam,itorp,itordp,ifourier,ielep,isidep,iscpp,icbase,
18 & istat,ientin,ientout,izs1,isecpred,ibond,irest2,iifrag,
19 & icart,irest1,isccor,ithep_pdb,irotam_pdb,
21 character*256 outname,intname,pdbname,mol2name,statname,intinname,
22 & entname,prefix,secpred,rest2name,qname,cartname,tmpdir,
23 & mremd_rst_name,curdir,pref_orig
25 common /fnames/ outname,intname,pdbname,mol2name,statname,
26 & intinname,entname,prefix,pot,secpred,rest2name,qname,
27 & cartname,tmpdir,mremd_rst_name,curdir,pref_orig,liczba
28 C CSA I/O units & files
29 character*256 csa_rbank,csa_seed,csa_history,csa_bank,
30 & csa_bank1,csa_alpha,csa_alpha1,csa_bankt,csa_int,
31 & csa_bank_reminimized,csa_native_int,csa_in
32 common /csafiles/ csa_rbank,csa_seed,csa_history,csa_bank,
33 & csa_bank1,csa_alpha,csa_alpha1,csa_bankt,csa_int,
34 & csa_bank_reminimized,csa_native_int,csa_in
35 integer icsa_rbank,icsa_seed,icsa_history,icsa_bank,
36 & icsa_bank1,icsa_alpha,icsa_alpha1,icsa_bankt,icsa_int,
37 & icsa_bank_reminimized,icsa_native_int,icsa_in,icsa_pdb
38 common /csaunits/ icsa_rbank,icsa_seed,icsa_history,icsa_bank,
39 & icsa_bank1,icsa_alpha,icsa_alpha1,icsa_bankt,icsa_int,
40 & icsa_bank_reminimized,icsa_native_int,icsa_in,icsa_pdb
42 character*256 bondname,thetname,rotname,torname,tordname,
43 & fouriername,elename,sidename,scpname,sccorname,patname,
44 & thetname_pdb,rotname_pdb,liptranname,tubename
46 common /parfiles/ bondname,thetname,rotname,torname,tordname,
47 & fouriername,elename,sidename,scpname,sccorname,patname,
48 & thetname_pdb,rotname_pdb,liptranname,tubename
50 C-----------------------------------------------------------------------
51 C INP - main input file
53 C IGEOM - geometry output in the form of virtual-chain internal coordinates
54 C INTIN - geometry input (for multiple conformation processing) in int. coords.
55 C IPDB - Cartesian-coordinate output in PDB format
56 C IMOL2 - Cartesian-coordinate output in Tripos mol2 format
57 C IPDBIN - PDB input file
58 C ITHEP - virtual-bond torsional angle parametrs
59 C IROTAM - side-chain geometry and local-interaction parameters
60 C ITORP - torsional parameters
61 C ITORDP - double torsional parameters
62 C IFOURIER - coefficients of the expansion of local-interaction energy
63 C IELEP - electrostatic-interaction parameters
64 C ISIDEP - side-chain interaction parameters.
65 C ISCPP - SCp interaction parameters.
66 C IBOND - virtual-bond constant parameters and moments of inertia.
67 C ISCCOR - parameters of the potential of SCCOR term
68 C ICBASE - data base with Cartesian coords of known structures.
69 C ISTAT - energies and other conf. characteristics from an MCM run.
70 C IENTIN - entropy from preceeding simulation(s) to be read in.
71 C SECPRED - SECONDARY STRUCTURE PREDICTION for dihedral constraint generation.
72 C-----------------------------------------------------------------------