key = wname(i)(:ilen(wname(i)))
call reada(controlcard,key(:ilen(key)),ww(i),1.0d0)
enddo
-
+ call reada(controlcard,"D0CM",d0cm,3.78d0)
+ call reada(controlcard,"AKCM",akcm,15.1d0)
+ call reada(controlcard,"AKTH",akth,11.0d0)
+ call reada(controlcard,"AKCT",akct,12.0d0)
+ call reada(controlcard,"V1SS",v1ss,-1.08d0)
+ call reada(controlcard,"V2SS",v2ss,7.61d0)
+ call reada(controlcard,"V3SS",v3ss,13.7d0)
+ call reada(controlcard,"EBR",ebr,-5.50D0)
+c dyn_ss=(index(controlcard,'DYN_SS').gt.0)
write (iout,*) "iparm",iparm," myparm",myparm
-c If reading not own parameters, skip assignment
+c do i=1,maxres
+c dyn_ss_mask(i)=.false.
+c enddo
+ do i=1,maxres-1
+ do j=i+1,maxres
+ dyn_ssbond_ij(i,j)=1.0d300
+ enddo
+ enddo
+ call reada(controlcard,"HT",Ht,0.0D0)
+c if(me.eq.king.or..not.out1file) then
+c print *,'indpdb=',indpdb,' pdbref=',pdbref
+c endif
+c If reading not own parameters, skip assignment
+cc write(iout,*) "KURWA", ww(15)
if (iparm.eq.myparm .or. .not.separate_parset) then
c
wtor=ww(13)
wtor_d=ww(14)
wvdwpp=ww(16)
+ wstrain=ww(15)
wbond=ww(18)
wsccor=ww(19)
endif
+cc write(iout,*) "KURWA", wstrain,akcm,akth,wsc,dyn_ss
call card_concat(controlcard,.false.)
enddo
endif
#endif
-C
-C 5/21/07 (AL) Read coefficients of the backbone-local sidechain-local
-C correlation energies.
-C
- read (isccor,*) nterm_sccor
- do i=1,20
- do j=1,20
- read (isccor,'(a)')
- do k=1,nterm_sccor
- read (isccor,*)
- & kk,v1sccor(k,i,j),v2sccor(k,i,j)
+C Read of Side-chain backbone correlation parameters
+C Modified 11 May 2012 by Adasko
+CCC
+C
+ read (isccor,*) nsccortyp
+ read (isccor,*) (isccortyp(i),i=1,ntyp)
+c write (iout,*) 'ntortyp',ntortyp
+ maxinter=3
+cc maxinter is maximum interaction sites
+ do l=1,maxinter
+ do i=1,nsccortyp
+ do j=1,nsccortyp
+ read (isccor,*) nterm_sccor(i,j),nlor_sccor(i,j)
+ v0ijsccor=0.0d0
+ si=-1.0d0
+
+ do k=1,nterm_sccor(i,j)
+ read (isccor,*) kk,v1sccor(k,l,i,j)
+ & ,v2sccor(k,l,i,j)
+ v0ijsccor=v0ijsccor+si*v1sccor(k,l,i,j)
+ si=-si
+ enddo
+ do k=1,nlor_sccor(i,j)
+ read (isccor,*) kk,vlor1sccor(k,i,j),
+ & vlor2sccor(k,i,j),vlor3sccor(k,i,j)
+ v0ijsccor=v0ijsccor+vlor1sccor(k,i,j)/
+ &(1+vlor3sccor(k,i,j)**2)
enddo
+ v0sccor(i,j)=v0ijsccor
enddo
enddo
+ enddo
close (isccor)
+
if (lprint) then
- write (iout,'(/a/)') 'Torsional constants of SCCORR:'
- do i=1,20
- do j=1,20
+ write (iout,'(/a/)') 'Torsional constants:'
+ do i=1,nsccortyp
+ do j=1,nsccortyp
write (iout,*) 'ityp',i,' jtyp',j
- do k=1,nterm_sccor
- write (iout,'(2(1pe15.5))') v1sccor(k,i,j),v2sccor(k,i,j)
+ write (iout,*) 'Fourier constants'
+ do k=1,nterm_sccor(i,j)
+ write (iout,'(2(1pe15.5))')v1sccor(k,l,i,j),v2sccor(k,l,i,j)
+ enddo
+ write (iout,*) 'Lorenz constants'
+ do k=1,nlor_sccor(i,j)
+ write (iout,'(3(1pe15.5))')
+ & vlor1sccor(k,i,j),vlor2sccor(k,i,j),vlor3sccor(k,i,j)
enddo
enddo
enddo
endif
+
C
C 9/18/99 (AL) Read coefficients of the Fourier expansion of the local
C interaction energy of the Gly, Ala, and Pro prototypes.
C
C Define the SC-p interaction constants
C
+ if (dyn_ss) then
+ ss_depth=ebr/wsc-0.25*eps(1,1)
+ Ht=Ht/wsc-0.25*eps(1,1)
+ akcm=akcm*wstrain/wsc
+ akth=akth*wstrain/wsc
+ akct=akct*wstrain/wsc
+ v1ss=v1ss*wstrain/wsc
+ v2ss=v2ss*wstrain/wsc
+ v3ss=v3ss*wstrain/wsc
+ else
+ ss_depth=ebr/wstrain-0.25*eps(1,1)*wsc/wstrain
+ endif
+ write (iout,*) "Parameters of the SS-bond potential:"
+ write (iout,*) "D0CM",d0cm," AKCM",akcm," AKTH",akth,
+ & " AKCT",akct
+ write (iout,*) "V1SS",v1ss," V2SS",v2ss," V3SS",v3ss
+ write (iout,*) "EBR",ebr," SS_DEPTH",ss_depth
+ write (iout,*)" HT",Ht
+
#ifdef OLDSCP
do i=1,20
C "Soft" SC-p repulsion (causes helices to be too flat, but facilitates
C
C Define the constants of the disulfide bridge
C
- ebr=-5.50D0
+c ebr=-5.50D0
c
c Old arbitrary potential - commented out.
c
c energy surface of diethyl disulfide.
c A. Liwo and U. Kozlowska, 11/24/03
c
- D0CM = 3.78d0
- AKCM = 15.1d0
- AKTH = 11.0d0
- AKCT = 12.0d0
- V1SS =-1.08d0
- V2SS = 7.61d0
- V3SS = 13.7d0
+c D0CM = 3.78d0
+c AKCM = 15.1d0
+c AKTH = 11.0d0
+c AKCT = 12.0d0
+c V1SS =-1.08d0
+c V2SS = 7.61d0
+c V3SS = 13.7d0
- if (lprint) then
- write (iout,'(/a)') "Disulfide bridge parameters:"
- write (iout,'(a,f10.2)') 'S-S bridge energy: ',ebr
- write (iout,'(2(a,f10.2))') 'd0cm:',d0cm,' akcm:',akcm
- write (iout,'(2(a,f10.2))') 'akth:',akth,' akct:',akct
- write (iout,'(3(a,f10.2))') 'v1ss:',v1ss,' v2ss:',v2ss,
- & ' v3ss:',v3ss
- endif
+c if (lprint) then
+c write (iout,'(/a)') "Disulfide bridge parameters:"
+c write (iout,'(a,f10.2)') 'S-S bridge energy: ',ebr
+c write (iout,'(2(a,f10.2))') 'd0cm:',d0cm,' akcm:',akcm
+c write (iout,'(2(a,f10.2))') 'akth:',akth,' akct:',akct
+c write (iout,'(3(a,f10.2))') 'v1ss:',v1ss,' v2ss:',v2ss,
+c & ' v3ss:',v3ss
+c endif
return
end
projects / unres.git / blobdiff