C
call getenv_loc("PRINT_PARM",lancuch)
lprint = (ucase(lancuch).eq."YES" .or. ucase(lancuch).eq."Y")
+ & .and. (me.eq.king.or..not.out1file) .and. fg_rank.eq.0
call getenv_loc("LATEX",lancuch)
LaTeX = (ucase(lancuch).eq."YES" .or. ucase(lancuch).eq."Y")
C
& vbldsc0(j,i),aksc(j,i),abond0(j,i)
enddo
enddo
+ call flush(iout)
endif
C reading lipid parameters
if (lprint) then
read(iliptranpar,*) liptranene(i)
enddo
close(iliptranpar)
+ if (lprint) then
+ write (iout,'(/a)') "Water-lipid transfer parameters"
+ write (iout,'(a3,3x,f10.5)') 'p',pepliptran
+ do i=1,ntyp
+ write (iout,'(a3,3x,f10.5)') restyp(i),liptranene(i)
+ enddo
+ endif
#ifdef CRYST_THETA
C
C Read the parameters of the probability distribution/energy expression
#endif
if (lprint) then
- write (iout,'(/a/)') 'Torsional constants:'
+ write (iout,'(/a/)') 'SCCor torsional constants:'
do l=1,maxinter
do i=1,nsccortyp
do j=1,nsccortyp
enddo
enddo
enddo
+ call flush(iout)
endif
C
call reada(weightcard,'WDFAB',wdfa_beta,0.0d0)
call reada(weightcard,'SCAL14',scal14,0.4D0)
call reada(weightcard,'SCALSCP',scalscp,1.0d0)
+ call reada(weightcard,'LIPSCALE',lipscale,1.0D0)
call reada(weightcard,'CUTOFF',cutoff_corr,7.0d0)
call reada(weightcard,'DELT_CORR',delt_corr,0.5d0)
call reada(weightcard,'TEMP0',temp0,300.0d0)
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