C
read (ithep,*,err=111,end=111) nthetyp,ntheterm,ntheterm2,
& ntheterm3,nsingle,ndouble
- write (iout,*) "ithep",ithep
- call flush(iout)
nntheterm=max0(ntheterm,ntheterm2,ntheterm3)
read (ithep,*,err=111,end=111) (ithetyp(i),i=1,ntyp1)
do i=-ntyp1,-1
if(me.eq.king.or..not.out1file)
& write (iout,100) wsc,wscp,welec,wvdwpp,wbond,wang,wscloc,wtor,
& wtor_d,wstrain,wel_loc,wcorr,wcorr5,wcorr6,wsccor,wturn3,
- & wturn4,wturn6,
- & wdfa_dist,wdfa_tor,wdfa_nei,wdfa_beta
+ & wturn4,wturn6
100 format (/'Energy-term weights (unscaled):'//
& 'WSCC= ',f10.6,' (SC-SC)'/
& 'WSCP= ',f10.6,' (SC-p)'/
& 'WSCCOR= ',f10.6,' (back-scloc correlation)'/
& 'WTURN3= ',f10.6,' (turns, 3rd order)'/
& 'WTURN4= ',f10.6,' (turns, 4th order)'/
- & 'WTURN6= ',f10.6,' (turns, 6th order)'/
- & 'WDFA_D= ',f10.6,' (DFA, distance)' /
- & 'WDFA_T= ',f10.6,' (DFA, torsional)' /
- & 'WDFA_N= ',f10.6,' (DFA, number of neighbor)' /
- & 'WDFA_B= ',f10.6,' (DFA, beta formation)')
+ & 'WTURN6= ',f10.6,' (turns, 6th order)')
if(me.eq.king.or..not.out1file)then
if (wcorr4.gt.0.0d0) then
write (iout,'(/2a/)') 'Local-electrostatic type correlation ',
if(me.eq.king.or..not.out1file)
& write (iout,*) "Reference temperature for weights calculation:",
& temp0
+#ifdef DFA
+ write (iout,'(/a/)') "DFA pseudopotential parameters:"
+ write (iout,'(a,f10.6,a)')
+ & "WDFAD= ",wdfa_dist," (distance)",
+ & "WDFAT= ",wdfa_tor," (backbone angles)",
+ & "WDFAN= ",wdfa_nei," (neighbors)",
+ & "WDFAB= ",wdfa_beta," (beta structure)"
+#endif
call reada(weightcard,"D0CM",d0cm,3.78d0)
call reada(weightcard,"AKCM",akcm,15.1d0)
call reada(weightcard,"AKTH",akth,11.0d0)
call reada(weightcard,"BTRISS",btriss,0.021D0)
call reada(weightcard,"CTRISS",ctriss,1.001D0)
call reada(weightcard,"DTRISS",dtriss,1.001D0)
- write (iout,*) "ATRISS=", atriss
- write (iout,*) "BTRISS=", btriss
- write (iout,*) "CTRISS=", ctriss
- write (iout,*) "DTRISS=", dtriss
dyn_ss=(index(weightcard,'DYN_SS').gt.0)
do i=1,maxres
dyn_ss_mask(i)=.false.
write (iout,*) "V1SS",v1ss," V2SS",v2ss," V3SS",v3ss
write (iout,*) "EBR",ebr," SS_DEPTH",ss_depth
write (iout,*)" HT",Ht
+ write (iout,*) "Parameters of the 'trisulfide' potential"
+ write (iout,*) "ATRISS=", atriss
+ write (iout,*) "BTRISS=", btriss
+ write (iout,*) "CTRISS=", ctriss
+ write (iout,*) "DTRISS=", dtriss
print *,'indpdb=',indpdb,' pdbref=',pdbref
endif
return