2 !-----------------------------------------------------------------------
4 ! I/O units used by the program
5 !-----------------------------------------------------------------------
6 ! 9/18/99 - unit ifourier and filename fouriername included to identify
7 ! the file from which the coefficients of second-order Fourier expansion
8 ! of the local-interaction energy are read.
9 ! 8/9/01 - file for SCP interaction constants named scpname (unit iscpp)
11 !-----------------------------------------------------------------------
12 ! General I/O units & files
14 integer :: inp,iout,igeom,intin,ipdb,imol2,ipdbin,ithep,irotam,&
15 itorp,itordp,ifourier,ielep,isidep,iscpp,icbase,istat,ientin,&
16 ientout,izs1,isecpred,ibond,irest2,iifrag,icart,irest1,isccor,&
17 ithep_pdb,irotam_pdb,iliptranpar,itube, &
18 ibond_nucl,ithep_nucl,irotam_nucl,itorp_nucl,itordp_nucl, &
19 isidep_nucl,iscpp_nucl
22 integer :: isidep1,ihist,iweight,izsc,idistr
30 character(len=256) :: outname,intname,pdbname,mol2name,statname,&
31 intinname,entname,prefix,secpred,rest2name,qname,cartname,&
32 tmpdir,mremd_rst_name,curdir,pref_orig
35 character(len=256) :: rmsname,prefintin,prefout
39 character(len=256) :: restartnam,scratchdir,sidepname,pdbfile,&
41 character(len=4) :: liczba
42 character(len=3) :: pot
46 character(len=256) :: bondname,thetname,rotname,torname,tordname,&
47 fouriername,elename,sidename,scpname,sccorname,patname,&
48 thetname_pdb,rotname_pdb,liptranname,tubename, &
49 bondname_nucl,thetname_nucl,rotname_nucl,torname_nucl, &
50 tordname_nucl,sidename_nucl,scpname_nucl
51 !-----------------------------------------------------------------------
52 ! INP - main input file
54 ! IGEOM - geometry output in the form of virtual-chain internal coordinates
55 ! INTIN - geometry input (for multiple conformation processing) in int. coords.
56 ! IPDB - Cartesian-coordinate output in PDB format
57 ! IMOL2 - Cartesian-coordinate output in Tripos mol2 format
58 ! IPDBIN - PDB input file
59 ! ITHEP - virtual-bond torsional angle parametrs
60 ! IROTAM - side-chain geometry and local-interaction parameters
61 ! ITORP - torsional parameters
62 ! ITORDP - double torsional parameters
63 ! IFOURIER - coefficients of the expansion of local-interaction energy
64 ! IELEP - electrostatic-interaction parameters
65 ! ISIDEP - side-chain interaction parameters.
66 ! ISCPP - SCp interaction parameters.
67 ! IBOND - virtual-bond constant parameters and moments of inertia.
68 ! ISCCOR - parameters of the potential of SCCOR term
69 ! ICBASE - data base with Cartesian coords of known structures.
70 ! ISTAT - energies and other conf. characteristics from an MCM run.
71 ! IENTIN - entropy from preceeding simulation(s) to be read in.
72 ! SECPRED - SECONDARY STRUCTURE PREDICTION for dihedral constraint generation.
73 !-----------------------------------------------------------------------------
74 !-----------------------------------------------------------------------------