call rescale_weights(t_bath)
if(me.eq.king.or..not.out1file)
& write (iout,22) wsc,wscp,welec,wvdwpp,wbond,wang,wscloc,wtor,
- & wtor_d,wstrain,wel_loc,wcorr,wcorr5,wcorr6,wsccor,wturn3,
- & wturn4,wturn6
+ & wtor_d,wstrain,wel_loc,
+#ifdef FOURBODY
+ & wcorr,wcorr5,wcorr6,
+#endif
+ & wsccor,wturn3,
+#ifdef FOURBODY
+ & wturn4,
+#endif
+ & wturn6
22 format (/'Energy-term weights (scaled):'//
& 'WSCC= ',f10.6,' (SC-SC)'/
& 'WSCP= ',f10.6,' (SC-p)'/
& 'WTORD= ',f10.6,' (double torsional)'/
& 'WSTRAIN=',f10.6,' (SS bridges & dist. cnstr.)'/
& 'WEL_LOC=',f10.6,' (multi-body 3-rd order)'/
+#ifdef FOURBODY
& 'WCORR4= ',f10.6,' (multi-body 4th order)'/
& 'WCORR5= ',f10.6,' (multi-body 5th order)'/
& 'WCORR6= ',f10.6,' (multi-body 6th order)'/
- & 'WSCCOR= ',f10.6,' (back-scloc correlatkion)'/
+#endif
+ & 'WSCCOR= ',f10.6,' (back-scloc correlation)'/
& 'WTURN3= ',f10.6,' (turns, 3rd order)'/
& 'WTURN4= ',f10.6,' (turns, 4th order)'/
- & 'WTURN6= ',f10.6,' (turns, 6th order)')
+#ifdef FOURBODY
+ & 'WTURN6= ',f10.6,' (turns, 6th order)'
+#endif
+ & )
if(me.eq.king.or..not.out1file)
& write (iout,*) "Reference temperature for weights calculation:",
& temp0
do i=1,maxres
dyn_ss_mask(i)=.false.
enddo
- do i=1,maxres-1
- do j=i+1,maxres
+ do i=1,max_cyst-1
+ do j=i+1,max_cyst
dyn_ssbond_ij(i,j)=1.0d300
enddo
enddo
+ call flush(iout)
call reada(weightcard,"HT",Ht,0.0D0)
if (dyn_ss) then
ss_depth=ebr/wsc-0.25*eps(1,1)
write (iout,*) "BTRISS=", btriss
write (iout,*) "CTRISS=", ctriss
write (iout,*) "DTRISS=", dtriss
- print *,'indpdb=',indpdb,' pdbref=',pdbref
+c print *,'indpdb=',indpdb,' pdbref=',pdbref
endif
return
end