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,isidep_scbase,isidep_pepbase,isidep_scpho,&
20 isidep_peppho,iion,iionnucl,iiontran,ilipbond,ilipnonbond,&
21 iwaterwater,iwatersc,irotam_end
24 integer :: isidep1,ihist,iweight,izsc,idistr
32 character(len=256) :: outname,intname,pdbname,mol2name,statname,&
33 intinname,entname,prefix,secpred,rest2name,qname,cartname,&
34 tmpdir,mremd_rst_name,curdir,pref_orig
37 character(len=256) :: rmsname,prefintin,prefout
41 character(len=256) :: restartnam,scratchdir,sidepname,pdbfile,&
43 character(len=4) :: liczba
44 character(len=3) :: pot
48 character(len=256) :: bondname,thetname,rotname,torname,tordname,&
49 fouriername,elename,sidename,scpname,sccorname,patname,&
50 thetname_pdb,rotname_pdb,liptranname,tubename, &
51 bondname_nucl,thetname_nucl,rotname_nucl,torname_nucl, &
52 tordname_nucl,sidename_nucl,scpname_nucl, &
53 sidename_scbase,pepname_pepbase,pepname_scpho,pepname_peppho, &
54 ionname,ionnuclname,iontranname,lipbondname,lipnonbondname,&
55 iwaterwatername,iwaterscname,rotname_end
56 !-----------------------------------------------------------------------
57 ! INP - main input file
59 ! IGEOM - geometry output in the form of virtual-chain internal coordinates
60 ! INTIN - geometry input (for multiple conformation processing) in int. coords.
61 ! IPDB - Cartesian-coordinate output in PDB format
62 ! IMOL2 - Cartesian-coordinate output in Tripos mol2 format
63 ! IPDBIN - PDB input file
64 ! ITHEP - virtual-bond torsional angle parametrs
65 ! IROTAM - side-chain geometry and local-interaction parameters
66 ! ITORP - torsional parameters
67 ! ITORDP - double torsional parameters
68 ! IFOURIER - coefficients of the expansion of local-interaction energy
69 ! IELEP - electrostatic-interaction parameters
70 ! ISIDEP - side-chain interaction parameters.
71 ! ISCPP - SCp interaction parameters.
72 ! IBOND - virtual-bond constant parameters and moments of inertia.
73 ! ISCCOR - parameters of the potential of SCCOR term
74 ! ICBASE - data base with Cartesian coords of known structures.
75 ! ISTAT - energies and other conf. characteristics from an MCM run.
76 ! IENTIN - entropy from preceeding simulation(s) to be read in.
77 ! SECPRED - SECONDARY STRUCTURE PREDICTION for dihedral constraint generation.
78 !-----------------------------------------------------------------------------
79 !-----------------------------------------------------------------------------