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,&
20 integer :: isidep1,ihist,iweight,izsc,idistr
28 character(len=256) :: outname,intname,pdbname,mol2name,statname,&
29 intinname,entname,prefix,secpred,rest2name,qname,cartname,&
30 tmpdir,mremd_rst_name,curdir,pref_orig
33 character(len=256) :: rmsname,prefintin,prefout
37 character(len=256) :: restartnam,scratchdir,sidepname,pdbfile,&
39 character(len=4) :: liczba
40 character(len=3) :: pot
44 character(len=256) :: bondname,thetname,rotname,torname,tordname,&
45 fouriername,elename,sidename,scpname,sccorname,patname,&
46 thetname_pdb,rotname_pdb
47 !-----------------------------------------------------------------------
48 ! INP - main input file
50 ! IGEOM - geometry output in the form of virtual-chain internal coordinates
51 ! INTIN - geometry input (for multiple conformation processing) in int. coords.
52 ! IPDB - Cartesian-coordinate output in PDB format
53 ! IMOL2 - Cartesian-coordinate output in Tripos mol2 format
54 ! IPDBIN - PDB input file
55 ! ITHEP - virtual-bond torsional angle parametrs
56 ! IROTAM - side-chain geometry and local-interaction parameters
57 ! ITORP - torsional parameters
58 ! ITORDP - double torsional parameters
59 ! IFOURIER - coefficients of the expansion of local-interaction energy
60 ! IELEP - electrostatic-interaction parameters
61 ! ISIDEP - side-chain interaction parameters.
62 ! ISCPP - SCp interaction parameters.
63 ! IBOND - virtual-bond constant parameters and moments of inertia.
64 ! ISCCOR - parameters of the potential of SCCOR term
65 ! ICBASE - data base with Cartesian coords of known structures.
66 ! ISTAT - energies and other conf. characteristics from an MCM run.
67 ! IENTIN - entropy from preceeding simulation(s) to be read in.
68 ! SECPRED - SECONDARY STRUCTURE PREDICTION for dihedral constraint generation.
69 !-----------------------------------------------------------------------------
70 !-----------------------------------------------------------------------------