2 !-----------------------------------------------------------------------------
3 !-----------------------------------------------------------------------------
4 ! Number of AA types (at present only natural AA's will be handled
5 integer,parameter :: ntyp=24,ntyp1=ntyp+1
6 integer,dimension(5) :: ntyp_molec=(/24,5,0,0,5/),ntyp1_molec=(/25,6,0,0,6/)
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 ','DAU','DAI','DDB','DSM','DPR','DLY','DAR','DHI','DAS',&
20 'DGL','DSG','DGN','DSN','DTH',&
21 'DYY','DAL','DTY','DTR','DVA','DLE','DIL','DPN','MED','DCY','ZER',&
22 'CYS','MET','PHE','ILE','LEU','VAL','TRP','TYR','ALA','GLY','THR',&
23 'SER','GLN','ASN','GLU','ASP','HIS','ARG','LYS','PRO','SME','DBZ',&
25 ' ',' ',' ',' ',' ',' ',' ',' ',' ',' ',&
26 ' ',' ',' ',' ',' ',' ',' ',' ',' ',' ',&
27 ' ',' ',' ',' ',' ',' ',&
28 'A ','G ','C ','T ','U ','X ',&
29 ' ',' ',' ',' ',' ',' ',' ',' ',' ',' ',&
30 ' ',' ',' ',' ',' ',' ',' ',' ',' ',&
31 ' ',' ',' ',' ',' ',' ',' ',' ',' ',' ',&
32 ' ',' ',' ',' ',' ',' ',' ',' ',' ',' ',&
33 ' ',' ',' ',' ',' ',' ',' ',' ',' ',' ',&
34 ' ',' ',' ',' ',' ',' ',' ',' ',' ',' ',&
35 ' ',' ',' ',' ',' ',' ',' ',' ',' ',' ',&
37 ' ',' ',' ',' ',' ',' ',' ',' ',' ',' ',&
38 ' ',' ',' ',' ',' ',' ',' ',' ',' ',' ',&
39 ' ',' ',' ',' ',' ',' ',' ',' ',' ',' ',&
40 ' ',' ',' ',' ',' ',' ',' ',' ',' ',' ',&
41 ' ',' ',' ',' ',' ',' ',' ',' ',' ',' ',&
43 ' ',' ',' ',' ',' ',' ',' ',' ',' ',' ',&
44 ' ',' ',' ',' ',' ',' ',' ',' ',' ',' ',&
45 ' ',' ',' ',' ',' ',' ',&
46 'NA+','MG2','K+ ','CA2','CL-',&
47 ' ',' ',' ',' ',' ',' ',' ',' ',' ',' ',&
48 ' ',' ',' ',' ',' ',' ',' ',' ',' ',' '&
50 !el allocate(onelet(-ntyp1:ntyp1)) !(-ntyp1:ntyp1)
51 character(len=1),dimension(-ntyp1:ntyp1) :: onelet = &
52 (/'z','z','z','z','z','p','k','r','h','d','e','n','q','s',&
53 't','g','a','y','w','v','l','i','f','m','c','x',&
54 'C','M','F','I','L','V','W','Y','A','G','T',&
55 'S','Q','N','E','D','H','R','K','P','z','z','z','z','X'/)
56 ! character(len=1),dimension(ntyp1_nucl) :: restyp_nucl = &
57 ! (/'A','G','C','T','U','X'/)
59 !-----------------------------------------------------------------------------
60 !-----------------------------------------------------------------------------
61 ! Number of energy components
62 integer,parameter :: n_ene=49
63 integer :: n_ene2=2*n_ene
64 !-----------------------------------------------------------------------------
68 ! character(len=10),dimension(n_ene) :: ename = &
69 ! (/"EVDW SC-SC","EVDW2 SC-p","EES p-p ","ECORR4 ","ECORR5 ",&
70 ! "ECORR6 ","EELLO ","ETURN3 ","ETURN4 ","ETURN6 ",&
71 ! "EBE bend ","ESC SCloc ","ETORS ","ETORSD ","EHPB ","EVDWPP ",&
72 ! "ESTR ","EVDW2_14 ","UCONST "," ","ESCCOR "/)
73 ! character(len=10),dimension(n_ene) :: wname = &
74 ! (/"WSC ","WSCP ","WELEC ","WCORR ","WCORR5 ","WCORR6 ","WEL_LOC ",&
75 ! "WTURN3 ","WTURN4 ","WTURN6 ","WANG ","WSCLOC ","WTOR ","WTORD ",&
76 ! "WSTRAIN ","WVDWPP ","WBOND ","SCAL14 "," "," ","WSCCOR "/)
77 ! integer :: nprint_ene = 20
78 ! integer,dimension(n_ene) :: print_order = &
79 ! (/1,2,3,11,12,13,14,4,5,6,7,8,9,10,19,18,15,17,16,21,0/)
81 character(len=10),dimension(n_ene) :: ename = &
82 (/"EVDW SC-SC","EVDW2 SC-p","EES p-p ","ECORR4 ","ECORR5 ",&
83 "ECORR6 ","EELLO ","ETURN3 ","ETURN4 ","ETURN6 ",&
84 "EBE bend ","ESC SCloc ","ETORS ","ETORSD ","EHPB ","EVDWPP ",&
85 "EVDW2_14 ","ESTR ","ESCCOR ","EDIHC ","EVDW_T ",&
86 "ELT "," "," ","ETUBE ",&
87 "EVDWPP ","EESPP ","EVDWPSB ","EESPSB ","EVDWSB ",&
88 "EESSB ","ESTR ","EBE ","ESBLOC ","ETORS ",&
89 "ETORSD ","ECORR ","ECORR3 ","NULL ","NULL ",&
90 "ECATPROT ","ECATCAT ","NULL ","NULL ","NULL ",&
91 "ESCBASE ","EPEPBASE ","ESCPHO ","EPEPPHO "/)
93 character(len=10),dimension(n_ene) :: wname = &
94 (/"WSC ","WSCP ","WELEC" ,"WCORR ","WCORR5 ","WCORR6 ","WEL_LOC ",&
95 "WTURN3 ","WTURN4 ","WTURN6 ","WANG ","WSCLOC ","WTOR ","WTORD ",&
96 "WHPB ","WVDWPP ","WSCP14 ","WBOND ","WSCCOR ","WDIHC ","WSC ",&
97 "WLT "," "," ","WTUBE " ,&
98 "WVDWPP ","WELPP ","WVDWPSB ","WELPSB ","WVDWSB ",&
99 "WELSB ","WBOND ","WANG ","WSBLOC ","WTOR ",&
100 "WTORD ","WCORR ","WCORR3 ","WNULL ","WNULL ",&
101 "WCATPROT ","WCATCAT ","WNULL ","WNULL ","WNULL ",&
102 "WSCBASE ","WPEPBASE ","WSCPHO ","WPEPPHO "/)
104 integer :: nprint_ene = 21
105 integer,dimension(n_ene) :: print_order = &
106 (/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,&
107 26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,&
110 character(len=1), dimension(2) :: sugartyp = (/'D',' '/)
112 !-----------------------------------------------------------------------------
113 !-----------------------------------------------------------------------------