write (iunit,20) iatom,restyp(iti),chainid(ichain),
& ires,(c(j,nres+i),j=1,3),
& vtot(i+nres)
- endif
+ endif
endif
endif
enddo
include 'COMMON.TORSION'
write (iout,'(/a)') 'Geometry of the virtual chain.'
write (iout,'(7a)') ' Res ',' d',' Theta',
- & ' Gamma',' Dsc',' Alpha',' Beta'
+ & ' Gamma',' Dsc',' Alpha',' Beta '
do i=1,nres
iti=itype(i)
write (iout,'(a3,i4,6f10.3)') restyp(iti),i,vbld(i),
include 'COMMON.DISTFIT'
include 'COMMON.MD'
double precision time
+ write (iout,*) "cartout: cartname ",cartname
#if defined(AIX) || defined(PGI)
open(icart,file=cartname,position="append")
#else
include 'COMMON.SBRIDGE'
include 'COMMON.DISTFIT'
include 'COMMON.MD'
+ include 'COMMON.REMD'
include 'COMMON.SETUP'
integer itime
double precision energia(0:n_ene)
& rms,frac,frac_nn,kinetic_T,t_bath,gyrate(),
& potEcomp(23),me
format1="a133"
- else
+ else
C print *,'A CHUJ',potEcomp(23)
write (line1,'(i10,f15.2,7f12.3,i5,$)')
& itime,totT,EK,potE,totE,
format1="a114"
endif
else
- if (refstr) then
+ if (refstr) then
call rms_nac_nnc(rms,frac,frac_nn,co,.false.)
write (line1,'(i10,f15.2,3f12.3,f7.2,4f6.3,3f12.3,i5,$)')
& itime,totT,EK,potE,totE,
& amax,kinetic_T,t_bath,gyrate(),me
format1="a114"
endif
- endif
+ endif
if(usampl.and.totT.gt.eq_time) then
write(line2,'(i5,2f9.4,300f7.4)') iset,uconst,uconst_back,
& (qfrag(ii1),ii1=1,nfrag),(qpair(ii2),ii2=1,npair),
& (utheta(i),ugamma(i),uscdiff(i),i=1,nfrag_back)
write(format2,'(a1,i3.3)') "a",23+7*nfrag+7*npair
& +21*nfrag_back
+ elseif(hremd.gt.0.or.homol_nset.gt.1) then
+ write(line2,'(i5)') iset
+ format2="a005"
else
format2="a001"
line2=' '
endif
if (print_compon) then
+ if(itime.eq.0) then
+ write(format,'(a1,a4,a1,a4,a10)') "(",format1,",",format2,
+ & ",100a12)"
+ write (istat,format) "#","",
+ & (ename(print_order(i)),i=1,nprint_ene)
+ endif
write(format,'(a1,a4,a1,a4,a10)') "(",format1,",",format2,
- & ",20f12.3)"
+ & ",100f12.3)"
write (istat,format) line1,line2,
& (potEcomp(print_order(i)),i=1,nprint_ene)
else
enddo
enddo
enddo
- do j=0,3
+ do j=0,3
polthet(j,i)=0.0D0
enddo
do j=1,3
nlob(ntyp1)=0
dsc(ntyp1)=0.0D0
do i=-maxtor,maxtor
- itortyp(i)=0
+ itortyp(i)=0
cc write (iout,*) "TU DOCHODZE",i,itortyp(i)
do iblock=1,2
do j=-maxtor,maxtor
- do k=1,maxterm
+ do k=1,maxterm
v1(k,j,i,iblock)=0.0D0
v2(k,j,i,iblock)=0.0D0
enddo
enddo
- enddo
+ enddo
enddo
do iblock=1,2
do i=-maxtor,maxtor
& "EVDW SC-SC","EVDW2 SC-p","EES p-p","ECORR4 ","ECORR5 ",
& "ECORR6 ","EELLO ","ETURN3 ","ETURN4 ","ETURN6 ",
& "EBE bend","ESC SCloc","ETORS ","ETORSD ","EHPB ","EVDWPP ",
- & "ESTR ","EVDW2_14 ","UCONST ", " ","ESCCOR"/
+ & "ESTR ","EVDW2_14 ","UCONST ", " ","ESCCOR",
+ & "Eliptran","Eafmforce","Ehomology"/
data wname /
& "WSC","WSCP","WELEC","WCORR","WCORR5","WCORR6","WEL_LOC",
& "WTURN3","WTURN4","WTURN6","WANG","WSCLOC","WTOR","WTORD",
- & "WSTRAIN","WVDWPP","WBOND","SCAL14"," "," ","WSCCOR"/
- data nprint_ene /20/
+ & "WSTRAIN","WVDWPP","WBOND","SCAL14"," "," ","WSCCOR",
+ & "Wliptran"," ","EHOMO"/
+ data nprint_ene /21/
data print_order/1,2,3,11,12,13,14,4,5,6,7,8,9,10,19,18,15,17,16,
- & 21,0/
+ & 21,24,22,23,0/
end
c---------------------------------------------------------------------------
subroutine init_int_table
include 'COMMON.SBRIDGE'
include 'COMMON.IOUNITS'
include 'COMMON.SETUP'
+ include 'COMMON.CONTROL'
+c write(2,*)"hpb_partition: nhpb=",nhpb
#ifdef MPI
call int_bounds(nhpb,link_start,link_end)
- write (iout,*) 'Processor',fg_rank,' CG group',kolor,
+ if (.not. out1file)
+ & write (iout,*) 'Processor',fg_rank,' CG group',kolor,
& ' absolute rank',MyRank,
& ' nhpb',nhpb,' link_start=',link_start,
& ' link_end',link_end