2 !-----------------------------------------------------------------------------
3 !-----------------------------------------------------------------------------
4 ! Number of AA types (at present only natural AA's will be handled
5 integer,parameter :: ntyp=27,ntyp1=ntyp+1
6 integer,dimension(5) :: ntyp_molec=(/27,5,0,0,5/),ntyp1_molec=(/28,6,0,0,6/)
7 integer,parameter ::maxmolec=5
9 !-----------------------------------------------------------------------------
12 !el character(len=3),dimension(:),allocatable :: restyp !(-ntyp1:ntyp1)
13 !el character(len=1),dimension(:),allocatable :: onelet !(-ntyp1:ntyp1)
14 !-----------------------------------------------------------------------------
15 !-----------------------------------------------------------------------------
17 !el allocate(restyp(-ntyp1:ntyp1)) !(-ntyp1:ntyp1)
18 character(len=3),dimension(-ntyp1:ntyp1,maxmolec) :: restyp = &
19 (/'DD ','DDX','DDY','DDZ','DAU','DAI','DDB','DSM','DPR','DLY', &
21 'DGL','DSG','DGN','DSN','DTH',&
22 'DYY','DAL','DTY','DTR','DVA','DLE','DIL','DPN','MED','DCY','ZER',&
23 'CYS','MET','PHE','ILE','LEU','VAL','TRP','TYR','ALA','GLY','THR',&
24 'SER','GLN','ASN','GLU','ASP','HIS','ARG','LYS','PRO','SME','DBZ',&
25 'AIB','ABU','PTR','TPO','SEP','D ',&
26 ' ',' ',' ',' ',' ',' ',' ',' ',' ',' ', &
28 ' ',' ',' ',' ',' ',' ',' ',' ',' ',' ',&
29 ' ',' ',' ',' ',' ',' ',&
30 'A ','G ','C ','T ','U ','X ',' ',' ',' ',&
31 ' ',' ',' ',' ',' ',' ',' ',' ',' ',' ',&
32 ' ',' ',' ',' ',' ',' ',' ',' ',' ',&
33 ' ',' ',' ',' ',' ',' ',' ',' ',' ',' ',&
34 ' ',' ',' ',' ',' ',' ',' ',' ',' ',' ',&
35 ' ',' ',' ',' ',' ',' ',' ',' ',' ',' ',&
36 ' ',' ',' ',' ',' ',' ',' ',' ',' ',' ',&
37 ' ',' ',' ',' ',' ',' ',' ',' ',' ',' ',&
38 ' ',' ',' ',' ',' ',' ',' ',&
39 ' ',' ',' ',' ',' ',' ',' ',' ',' ',' ',&
40 ' ',' ',' ',' ',' ',' ',' ',' ',' ',' ',&
41 ' ',' ',' ',' ',' ',' ',' ',' ',' ',' ',&
42 ' ',' ',' ',' ',' ',' ',' ',' ',' ',' ',&
43 ' ',' ',' ',' ',' ',' ',' ',' ',' ',' ',&
44 ' ',' ',' ',' ',' ',' ',' ',&
45 ' ',' ',' ',' ',' ',' ',' ',' ',' ',' ',&
46 ' ',' ',' ',' ',' ',' ',' ',' ',' ',' ',&
47 ' ',' ',' ',' ',' ',' ',' ',' ',' ',&
48 'NA+','MG2','K+ ','CA2','CL-',' ',' ',' ',&
49 ' ',' ',' ',' ',' ',' ',' ',' ',' ',' ',&
50 ' ',' ',' ',' ',' ',' ',' ',' ',' ',' '&
52 !el allocate(onelet(-ntyp1:ntyp1)) !(-ntyp1:ntyp1)
53 character(len=1),dimension(-ntyp1:ntyp1) :: onelet = &
54 (/'z','z','z','z','z','z','z','z',&
55 'p','k','r','h','d','e','n','q','s',&
56 't','g','a','y','w','v','l','i','f','m','c','x',&
57 'C','M','F','I','L','V','W','Y','A','G','T',&
58 'S','Q','N','E','D','H','R','K','P',&
59 'z','z','z','z','z','z','z','X'/)
60 ! character(len=1),dimension(ntyp1_nucl) :: restyp_nucl = &
61 ! (/'A','G','C','T','U','X'/)
63 !-----------------------------------------------------------------------------
64 !-----------------------------------------------------------------------------
65 ! Number of energy components
66 integer,parameter :: n_ene=49
67 integer :: n_ene2=2*n_ene
68 !-----------------------------------------------------------------------------
72 ! character(len=10),dimension(n_ene) :: ename = &
73 ! (/"EVDW SC-SC","EVDW2 SC-p","EES p-p ","ECORR4 ","ECORR5 ",&
74 ! "ECORR6 ","EELLO ","ETURN3 ","ETURN4 ","ETURN6 ",&
75 ! "EBE bend ","ESC SCloc ","ETORS ","ETORSD ","EHPB ","EVDWPP ",&
76 ! "ESTR ","EVDW2_14 ","UCONST "," ","ESCCOR "/)
77 ! character(len=10),dimension(n_ene) :: wname = &
78 ! (/"WSC ","WSCP ","WELEC ","WCORR ","WCORR5 ","WCORR6 ","WEL_LOC ",&
79 ! "WTURN3 ","WTURN4 ","WTURN6 ","WANG ","WSCLOC ","WTOR ","WTORD ",&
80 ! "WSTRAIN ","WVDWPP ","WBOND ","SCAL14 "," "," ","WSCCOR "/)
81 ! integer :: nprint_ene = 20
82 ! integer,dimension(n_ene) :: print_order = &
83 ! (/1,2,3,11,12,13,14,4,5,6,7,8,9,10,19,18,15,17,16,21,0/)
85 character(len=10),dimension(n_ene) :: ename = &
86 (/"EVDW SC-SC","EVDW2 SC-p","EES p-p ","ECORR4 ","ECORR5 ",&
87 "ECORR6 ","EELLO ","ETURN3 ","ETURN4 ","ETURN6 ",&
88 "EBE bend ","ESC SCloc ","ETORS ","ETORSD ","EHPB ","EVDWPP ",&
89 "EVDW2_14 ","ESTR ","ESCCOR ","EDIHC ","EVDW_T ",&
90 "ELT "," "," ","ETUBE ",&
91 "EVDWPP ","EESPP ","EVDWPSB ","EESPSB ","EVDWSB ",&
92 "EESSB ","ESTR ","EBE ","ESBLOC ","ETORS ",&
93 "ETORSD ","ECORR ","ECORR3 ","NULL ","NULL ",&
94 "ECATPROT ","ECATCAT ","NULL ","NULL ","NULL ",&
95 "ESCBASE ","EPEPBASE ","ESCPHO ","EPEPPHO "/)
97 character(len=10),dimension(n_ene) :: wname = &
98 (/"WSC ","WSCP ","WELEC" ,"WCORR ","WCORR5 ","WCORR6 ","WEL_LOC ",&
99 "WTURN3 ","WTURN4 ","WTURN6 ","WANG ","WSCLOC ","WTOR ","WTORD ",&
100 "WHPB ","WVDWPP ","WSCP14 ","WBOND ","WSCCOR ","WDIHC ","WSC ",&
101 "WLT "," "," ","WTUBE " ,&
102 "WVDWPP ","WELPP ","WVDWPSB ","WELPSB ","WVDWSB ",&
103 "WELSB ","WBOND ","WANG ","WSBLOC ","WTOR ",&
104 "WTORD ","WCORR ","WCORR3 ","WNULL ","WNULL ",&
105 "WCATPROT ","WCATCAT ","WNULL ","WNULL ","WNULL ",&
106 "WSCBASE ","WPEPBASE ","WSCPHO ","WPEPPHO "/)
108 integer :: nprint_ene = 21
109 integer,dimension(n_ene) :: print_order = &
110 (/1,2,3,18,11,12,13,14,4,5,6,7,8,9,10,19,16,15,17,20,21,22,23,24,25,&
111 26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,&
114 character(len=1), dimension(2) :: sugartyp = (/'D',' '/)
116 !-----------------------------------------------------------------------------
117 !-----------------------------------------------------------------------------