2 !-----------------------------------------------------------------------------
3 !-----------------------------------------------------------------------------
4 ! Number of AA types (at present only natural AA's will be handled
5 integer,parameter :: ntyp=27,ntyp1=ntyp+1,ntyp11=2*ntyp1+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 ' ',' ',' ',' ',' ',' ',' ',' ',' ',' ', &
35 ' ',' ',' ',' ',' ',' ',' ',' ',' ',' ',&
36 ' ',' ',' ',' ',' ',' ',&
37 ' ',' ',' ',' ',' ',' ',' ',' ',' ',&
38 ' ',' ',' ',' ',' ',' ',' ',' ',' ',&
39 ' ',' ',' ',' ',' ',' ',' ',' ',' ',' ',&
40 ' ',' ',' ',' ',' ',' ',' ',' ',' ',' ', &
42 ' ',' ',' ',' ',' ',' ',' ',' ',' ',' ',&
43 ' ',' ',' ',' ',' ',' ',&
44 ' ',' ',' ',' ',' ',' ',' ',' ',' ',&
45 ' ',' ',' ',' ',' ',' ',' ',' ',' ',&
46 ' ',' ',' ',' ',' ',' ',' ',' ',' ',' ',&
47 ' ',' ',' ',' ',' ',' ',' ',' ',' ',' ', &
49 ' ',' ',' ',' ',' ',' ',' ',' ',' ',' ',&
50 ' ',' ',' ',' ',' ',' ',&
51 'NA+','MG2','K+ ','CA2','CL-',' ',' ',' ',&
52 ' ',' ',' ',' ',' ',' ',' ',' ',' ',' ',&
53 ' ',' ',' ',' ',' ',' ',' ',' ',' ',' '&
55 !el allocate(onelet(-ntyp1:ntyp1)) !(-ntyp1:ntyp1)
56 character(len=1),dimension(-ntyp1:ntyp1) :: onelet = reshape(&
57 (/'z','z','z','z','z','z','z','z',&
58 'p','k','r','h','d','e','n','q','s',&
59 't','g','a','y','w','v','l','i','f','m','c','x',&
60 'C','M','F','I','L','V','W','Y','A','G','T',&
61 'S','Q','N','E','D','H','R','K','P',&
62 'z','z','z','z','z','z','z','X'/),(/ntyp11/))
63 ! character(len=1),dimension(ntyp1_nucl) :: restyp_nucl = &
64 ! (/'A','G','C','T','U','X'/)
66 !-----------------------------------------------------------------------------
67 !-----------------------------------------------------------------------------
68 ! Number of energy components
69 integer,parameter :: n_ene=51
70 integer :: n_ene2=2*n_ene
71 !-----------------------------------------------------------------------------
75 ! character(len=10),dimension(n_ene) :: ename = &
76 ! (/"EVDW SC-SC","EVDW2 SC-p","EES p-p ","ECORR4 ","ECORR5 ",&
77 ! "ECORR6 ","EELLO ","ETURN3 ","ETURN4 ","ETURN6 ",&
78 ! "EBE bend ","ESC SCloc ","ETORS ","ETORSD ","EHPB ","EVDWPP ",&
79 ! "ESTR ","EVDW2_14 ","UCONST "," ","ESCCOR "/)
80 ! character(len=10),dimension(n_ene) :: wname = &
81 ! (/"WSC ","WSCP ","WELEC ","WCORR ","WCORR5 ","WCORR6 ","WEL_LOC ",&
82 ! "WTURN3 ","WTURN4 ","WTURN6 ","WANG ","WSCLOC ","WTOR ","WTORD ",&
83 ! "WSTRAIN ","WVDWPP ","WBOND ","SCAL14 "," "," ","WSCCOR "/)
84 ! integer :: nprint_ene = 20
85 ! integer,dimension(n_ene) :: print_order = &
86 ! (/1,2,3,11,12,13,14,4,5,6,7,8,9,10,19,18,15,17,16,21,0/)
88 character(len=10),dimension(n_ene) :: ename = &
89 (/"EVDW SC-SC","EVDW2 SC-p","EES p-p ","ECORR4 ","ECORR5 ",&
90 "ECORR6 ","EELLO ","ETURN3 ","ETURN4 ","ETURN6 ",&
91 "EBE bend ","ESC SCloc ","ETORS ","ETORSD ","EHPB ","EVDWPP ",&
92 "EVDW2_14 ","ESTR ","ESCCOR ","EDIHC ","EVDW_T ",&
93 "ELT "," "," ","ETUBE ",&
94 "EVDWPP ","EESPP ","EVDWPSB ","EESPSB ","EVDWSB ",&
95 "EESSB ","ESTR ","EBE ","ESBLOC ","ETORS ",&
96 "ETORSD ","ECORR ","ECORR3 ","NULL ","NULL ",&
97 "ECATPROT ","ECATCAT ","NULL ","NULL ","NULL ",&
98 "ESCBASE ","EPEPBASE ","ESCPHO ","EPEPPHO ",&
99 "ECATION_NUCL","H_CONS"/)
101 character(len=10),dimension(n_ene) :: wname = &
102 (/"WSC ","WSCP ","WELEC ","WCORR ","WCORR5 ","WCORR6 ","WEL_LOC ",&
103 "WTURN3 ","WTURN4 ","WTURN6 ","WANG ","WSCLOC ","WTOR ","WTORD ",&
104 "WHPB ","WVDWPP ","WSCP14 ","WBOND ","WSCCOR ","WDIHC ","WSC ",&
105 "WLT "," "," ","WTUBE " ,&
106 "WVDWPP_NUC","WELPP ","WVDWPSB ","WELPSB ","WVDWSB ",&
107 "WELSB ","WBOND_NUCL","WANG_NUCL ","WSBLOC ","WTOR_NUCL ",&
108 "WTORD_NUCL","WCORR_NUCL","WCORR3_NUC","WNULL ","WNULL ",&
109 "WCATPROT ","WCATCAT ","WNULL ","WNULL ","WNULL ",&
110 "WSCBASE ","WPEPBASE ","WSCPHO ","WPEPPHO ","WCATNUCL ",&
113 integer :: nprint_ene = 21
114 integer,dimension(n_ene) :: print_order = &
115 (/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,&
116 26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,&
119 character(len=1), dimension(2) :: sugartyp = (/'D',' '/)
121 !-----------------------------------------------------------------------------
122 !-----------------------------------------------------------------------------