ihist=30
iweight=31
izsc=32
+ itube=45
+C Lipidic input file for parameters range 60-79
+ iliptranpar=60
C
C Set default weights of the energy terms.
C
enddo
do i=1,ntyp
do j=1,ntyp
- aa(i,j)=0.0D0
- bb(i,j)=0.0D0
+ aa_lip(i,j)=0.0D0
+ bb_lip(i,j)=0.0D0
+ aa_aq(i,j)=0.0D0
+ bb_aq(i,j)=0.0D0
augm(i,j)=0.0D0
sigma(i,j)=0.0D0
r0(i,j)=0.0D0
do i=1,maxres
ihpb(i)=0
jhpb(i)=0
+ dyn_ss_mask(i)=.false.
enddo
C
C Initialize timing.
include 'COMMON.NAMES'
include 'COMMON.WEIGHTS'
include 'COMMON.FFIELD'
+ include 'COMMON.SHIELD'
data restyp /
- &'DD' ,'DPR','DLY','DAR','DHI','DAS','DGL','DSG','DGN','DSN','DTH',
+ &'DD','DAU','DAI','DDB','DSM','DPR','DLY','DAR','DHI','DAS','DGL',
+ & 'DSG','DGN','DSN','DTH',
&'DYY','DAL','DTY','DTR','DVA','DLE','DIL','DPN','MED','DCY','ZER',
&'CYS','MET','PHE','ILE','LEU','VAL','TRP','TYR','ALA','GLY','THR',
- &'SER','GLN','ASN','GLU','ASP','HIS','ARG','LYS','PRO','D'/
+ &'SER','GLN','ASN','GLU','ASP','HIS','ARG','LYS','PRO','SME','DBZ',
+ &'AIB','ABU','D'/
data onelet /
- &'z','p','k','r','h','d','e','n','q','s','t','g',
+ &'z','z','z','z','z','p','k','r','h','d','e','n','q','s','t','g',
&'a','y','w','v','l','i','f','m','c','x',
&'C','M','F','I','L','V','W','Y','A','G','T',
- &'S','Q','N','E','D','H','R','K','P','X'/
+ &'S','Q','N','E','D','H','R','K','P','z','z','z','z','X'/
data potname /'LJ','LJK','BP','GB','GBV'/
data ename /
& "EVDW SC-SC","EVDW2 SC-p","EES p-p","ECORR4 ","ECORR5 ",
& "ECORR6 ","EELLO ","ETURN3 ","ETURN4 ","ETURN6 ",
& "EBE bend","ESC SCloc","ETORS ","ETORSD ","EHPB","EVDWPP",
- & "EVDW2_14","ESTR","ESCCOR","EDIHC","EVDW_T"/
+ & "EVDW2_14","ESTR","ESCCOR","EDIHC","EVDW_T","ELIPTRAN",
+ & "EAFM","ETHETC","EMPTY","ETUBE"/
data wname /
& "WSC","WSCP","WELEC","WCORR","WCORR5","WCORR6","WEL_LOC",
& "WTURN3","WTURN4","WTURN6","WANG","WSCLOC","WTOR","WTORD",
- & "WHPB","WVDWPP","WSCP14","WBOND","WSCCOR","WDIHC","WSC"/
+ & "WHPB","WVDWPP","WSCP14","WBOND","WSCCOR","WDIHC","WSC",
+ & "WLIPTRAN","WAFM","WTHETC","WSHIELD","WTUBE"/
data ww0 /1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,
& 1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,0.4d0,1.0d0,1.0d0,
- & 0.0d0,0.0/
- data nprint_ene /21/
+ & 0.0d0,0.0,0.0d0,0.0d0,0.0d0,0.0d0,0.0d0/
+ data nprint_ene /22/
data print_order /1,2,3,18,11,12,13,14,4,5,6,7,8,9,10,19,
- & 16,15,17,20,21/
+ & 16,15,17,20,21,24,22,23,1,25/
end
c---------------------------------------------------------------------------
subroutine init_int_table
cd & (ihpb(i),jhpb(i),i=1,nss)
do i=nnt,nct-1
scheck=.false.
+ if (dyn_ss) goto 10
do ii=1,nss
if (ihpb(ii).eq.i+nres) then
scheck=.true.
call int_bounds(nres-3,itau_start,itau_end)
itau_start=itau_start+3
itau_end=itau_end+3
+ call int_bounds(nres-1,itube_start,itube_end)
+ itube_start=itube_start
+ itube_end=itube_end
if (lprint) then
write (iout,*) 'Processor:',MyID,
& ' loc_start',loc_start,' loc_end',loc_end,
#else
loc_start=2
loc_end=nres-1
- ithet_start=3
+ ithet_start=3
ithet_end=nres
iphi_start=nnt+3
iphi_end=nct
itau_start=4
itau_end=nres
+ itube_start=1
+ itube_end=nres-1
#endif
return
end