!-----------------------------------------------------------------------------
! Number of AA types (at present only natural AA's will be handled
integer,parameter :: ntyp=27,ntyp1=ntyp+1,ntyp11=2*ntyp1+1
!-----------------------------------------------------------------------------
! Number of AA types (at present only natural AA's will be handled
integer,parameter :: ntyp=27,ntyp1=ntyp+1,ntyp11=2*ntyp1+1
- integer,dimension(5) :: ntyp_molec=(/27,5,0,0,5/),ntyp1_molec=(/28,6,0,0,6/)
+ integer,dimension(5) :: ntyp_molec=(/27,5,0,18,6/),ntyp1_molec=(/28,6,0,20,7/)
' ',' ',' ',&
' ',' ',' ',' ',' ',' ',' ',' ',' ',' ',&
' ',' ',' ',' ',' ',' ',&
' ',' ',' ',&
' ',' ',' ',' ',' ',' ',' ',' ',' ',' ',&
' ',' ',' ',' ',' ',' ',&
- 'A ','G ','C ','T ','U ','X ',' ',' ',' ',&
- ' ',' ',' ',' ',' ',' ',' ',' ',' ',&
- ' ',' ',' ',' ',' ',' ',' ',' ',' ',' ',&
+ 'A ','G ','C ','T ','U ','X ',' ',' ',' ',& !9
+ ' ',' ',' ',' ',' ',' ',' ',' ',' ',& !9
+ ' ',' ',' ',' ',' ',' ',' ',' ',' ',' ',& !10 end of nucleic acid
' ',' ',' ',' ',' ',' ',' ',' ',' ',' ', &
' ',' ',' ',&
' ',' ',' ',' ',' ',' ',' ',' ',' ',' ',&
' ',' ',' ',' ',' ',' ',&
' ',' ',' ',' ',' ',' ',' ',' ',' ',&
' ',' ',' ',' ',' ',' ',' ',' ',' ',&
' ',' ',' ',' ',' ',' ',' ',' ',' ',' ', &
' ',' ',' ',&
' ',' ',' ',' ',' ',' ',' ',' ',' ',' ',&
' ',' ',' ',' ',' ',' ',&
' ',' ',' ',' ',' ',' ',' ',' ',' ',&
' ',' ',' ',' ',' ',' ',' ',' ',' ',&
- ' ',' ',' ',' ',' ',' ',' ',' ',' ',' ',&
+ ' ',' ',' ',' ',' ',' ',' ',' ',' ',' ',&!end of sugars
' ',' ',' ',' ',' ',' ',' ',' ',' ',' ', &
' ',' ',' ',&
' ',' ',' ',' ',' ',' ',' ',' ',' ',' ',&
' ',' ',' ',' ',' ',' ',&
' ',' ',' ',' ',' ',' ',' ',' ',' ',' ', &
' ',' ',' ',&
' ',' ',' ',' ',' ',' ',' ',' ',' ',' ',&
' ',' ',' ',' ',' ',' ',&
- ' ',' ',' ',' ',' ',' ',' ',' ',' ',&
- ' ',' ',' ',' ',' ',' ',' ',' ',' ',&
- ' ',' ',' ',' ',' ',' ',' ',' ',' ',' ',&
+ 'QDA','QD ','QA ','Q0 ','P5 ','P4 ','P3 ','P2 ','P1 ',&
+ 'NDA','ND ','NA ','N0 ','C5 ','C4 ','C3 ','C2 ','C1 ',&
+ 'BRA','Z ',' ',' ',' ',' ',' ',' ',' ',' ',&!end of lipids
' ',' ',' ',' ',' ',' ',' ',' ',' ',' ', &
' ',' ',' ',&
' ',' ',' ',' ',' ',' ',' ',' ',' ',' ',&
' ',' ',' ',' ',' ',' ',' ',' ',' ',' ', &
' ',' ',' ',&
' ',' ',' ',' ',' ',' ',' ',' ',' ',' ',&
- ' ',' ',' ',' ',' ',' ',&
- 'NA+','MG2','K+ ','CA2','CL-',' ',' ',' ',&
+ ' ',' ',' ',' ','WAT',' ',&
+ 'NA+','MG2','K+ ','CA2','CL-','ZN2',' ',' ',&
' ',' ',' ',' ',' ',' ',' ',' ',' ',' ',&
' ',' ',' ',' ',' ',' ',' ',' ',' ',' '&
/))
' ',' ',' ',' ',' ',' ',' ',' ',' ',' ',&
' ',' ',' ',' ',' ',' ',' ',' ',' ',' '&
/))
!-----------------------------------------------------------------------------
!-----------------------------------------------------------------------------
! Number of energy components
!-----------------------------------------------------------------------------
!-----------------------------------------------------------------------------
! Number of energy components
"ETORSD ","ECORR ","ECORR3 ","NULL ","NULL ",&
"ECATPROT ","ECATCAT ","NULL ","NULL ","NULL ",&
"ESCBASE ","EPEPBASE ","ESCPHO ","EPEPPHO ",&
"ETORSD ","ECORR ","ECORR3 ","NULL ","NULL ",&
"ECATPROT ","ECATCAT ","NULL ","NULL ","NULL ",&
"ESCBASE ","EPEPBASE ","ESCPHO ","EPEPPHO ",&
character(len=10),dimension(n_ene) :: wname = &
(/"WSC ","WSCP ","WELEC ","WCORR ","WCORR5 ","WCORR6 ","WEL_LOC ",&
"WTURN3 ","WTURN4 ","WTURN6 ","WANG ","WSCLOC ","WTOR ","WTORD ",&
"WHPB ","WVDWPP ","WSCP14 ","WBOND ","WSCCOR ","WDIHC ","WSC ",&
"WLT "," "," ","WTUBE " ,&
character(len=10),dimension(n_ene) :: wname = &
(/"WSC ","WSCP ","WELEC ","WCORR ","WCORR5 ","WCORR6 ","WEL_LOC ",&
"WTURN3 ","WTURN4 ","WTURN6 ","WANG ","WSCLOC ","WTOR ","WTORD ",&
"WHPB ","WVDWPP ","WSCP14 ","WBOND ","WSCCOR ","WDIHC ","WSC ",&
"WLT "," "," ","WTUBE " ,&
"WELSB ","WBOND_NUCL","WANG_NUCL ","WSBLOC ","WTOR_NUCL ",&
"WTORD_NUCL","WCORR_NUCL","WCORR3_NUC","WNULL ","WNULL ",&
"WCATPROT ","WCATCAT ","WNULL ","WNULL ","WNULL ",&
"WELSB ","WBOND_NUCL","WANG_NUCL ","WSBLOC ","WTOR_NUCL ",&
"WTORD_NUCL","WCORR_NUCL","WCORR3_NUC","WNULL ","WNULL ",&
"WCATPROT ","WCATCAT ","WNULL ","WNULL ","WNULL ",&
- "WSCBASE ","WPEPBASE ","WSCPHO ","WPEPPHO ","WCATNUCL "/)
+ "WSCBASE ","WPEPBASE ","WSCPHO ","WPEPPHO ","WCATNUCL ",&
+ "H_CONS ","WNULL ","WNULL ","WNULL ","WNULL ",&
+ "WCATTRAN ","WCATANG "/)
integer :: nprint_ene = 21
integer,dimension(n_ene) :: print_order = &
(/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,&
26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,&
integer :: nprint_ene = 21
integer,dimension(n_ene) :: print_order = &
(/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,&
26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,&