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 !-----------------------------------------------------------------------------
9 !el character(len=3),dimension(:),allocatable :: restyp !(-ntyp1:ntyp1)
10 !el character(len=1),dimension(:),allocatable :: onelet !(-ntyp1:ntyp1)
11 !-----------------------------------------------------------------------------
12 !-----------------------------------------------------------------------------
14 !el allocate(restyp(-ntyp1:ntyp1)) !(-ntyp1:ntyp1)
15 character(len=3),dimension(-ntyp1:ntyp1) :: restyp = &
16 (/'DD ','DAU','DAI','DDB','DSM','DPR','DLY','DAR','DHI','DAS',&
17 'DGL','DSG','DGN','DSN','DTH',&
18 'DYY','DAL','DTY','DTR','DVA','DLE','DIL','DPN','MED','DCY','ZER',&
19 'CYS','MET','PHE','ILE','LEU','VAL','TRP','TYR','ALA','GLY','THR',&
20 'SER','GLN','ASN','GLU','ASP','HIS','ARG','LYS','PRO','SME','DBZ',&
22 !el allocate(onelet(-ntyp1:ntyp1)) !(-ntyp1:ntyp1)
23 character(len=1),dimension(-ntyp1:ntyp1) :: onelet = &
24 (/'z','z','z','z','z','p','k','r','h','d','e','n','q','s',&
25 't','g','a','y','w','v','l','i','f','m','c','x',&
26 'C','M','F','I','L','V','W','Y','A','G','T',&
27 'S','Q','N','E','D','H','R','K','P','z','z','z','z','X'/)
28 !-----------------------------------------------------------------------------
29 !-----------------------------------------------------------------------------
30 ! Number of energy components
31 integer,parameter :: n_ene=25
32 integer :: n_ene2=2*n_ene
33 !-----------------------------------------------------------------------------
37 ! character(len=10),dimension(n_ene) :: ename = &
38 ! (/"EVDW SC-SC","EVDW2 SC-p","EES p-p ","ECORR4 ","ECORR5 ",&
39 ! "ECORR6 ","EELLO ","ETURN3 ","ETURN4 ","ETURN6 ",&
40 ! "EBE bend ","ESC SCloc ","ETORS ","ETORSD ","EHPB ","EVDWPP ",&
41 ! "ESTR ","EVDW2_14 ","UCONST "," ","ESCCOR "/)
42 ! character(len=10),dimension(n_ene) :: wname = &
43 ! (/"WSC ","WSCP ","WELEC ","WCORR ","WCORR5 ","WCORR6 ","WEL_LOC ",&
44 ! "WTURN3 ","WTURN4 ","WTURN6 ","WANG ","WSCLOC ","WTOR ","WTORD ",&
45 ! "WSTRAIN ","WVDWPP ","WBOND ","SCAL14 "," "," ","WSCCOR "/)
46 ! integer :: nprint_ene = 20
47 ! integer,dimension(n_ene) :: print_order = &
48 ! (/1,2,3,11,12,13,14,4,5,6,7,8,9,10,19,18,15,17,16,21,0/)
50 character(len=10),dimension(n_ene) :: ename = &
51 (/"EVDW SC-SC","EVDW2 SC-p","EES p-p ","ECORR4 ","ECORR5 ",&
52 "ECORR6 ","EELLO ","ETURN3 ","ETURN4 ","ETURN6 ",&
53 "EBE bend ","ESC SCloc ","ETORS ","ETORSD ","EHPB ","EVDWPP ",&
54 "EVDW2_14 ","ESTR ","ESCCOR ","EDIHC ","EVDW_T ",&
55 "ELT "," "," ","ETUBE " /)
57 character(len=10),dimension(n_ene) :: wname = &
58 (/"WSC ","WSCP ","WELEC" ,"WCORR ","WCORR5 ","WCORR6 ","WEL_LOC ",&
59 "WTURN3 ","WTURN4 ","WTURN6 ","WANG ","WSCLOC ","WTOR ","WTORD ",&
60 "WHPB ","WVDWPP ","WSCP14 ","WBOND ","WSCCOR ","WDIHC ","WSC ",&
61 "WLT "," "," ","WTUBE " /)
63 integer :: nprint_ene = 21
64 integer,dimension(n_ene) :: print_order = &
65 (/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/)
67 !-----------------------------------------------------------------------------
68 !-----------------------------------------------------------------------------