X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc-M%2Fparmread.F;h=0d61feefc1acb74031659af15a58fcd1584d82c5;hb=d101c97dea752458d76055fdbae49c26fff03c1f;hp=cac4bd6b5850abbc4225baf81c64f00587d7c351;hpb=4a883dfc53c2cd278ff8e64898f856649f77c654;p=unres.git diff --git a/source/wham/src-M/parmread.F b/source/wham/src-M/parmread.F index cac4bd6..0d61fee 100644 --- a/source/wham/src-M/parmread.F +++ b/source/wham/src-M/parmread.F @@ -35,6 +35,8 @@ C character*16 key integer iparm double precision ip,mp + character*6 res1 +C write (iout,*) "KURWA" C C Body C @@ -55,6 +57,66 @@ C Assign virtual-bond length write (iout,*) "iparm",iparm," myparm",myparm c If reading not own parameters, skip assignment + 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) + call reada(controlcard,"DTRISS",dtriss,1.0D0) + call reada(controlcard,"ATRISS",atriss,0.3D0) + call reada(controlcard,"BTRISS",btriss,0.02D0) + call reada(controlcard,"CTRISS",ctriss,1.0D0) + dyn_ss=(index(controlcard,'DYN_SS').gt.0) + write(iout,*) "ATRISS",atriss + write(iout,*) "BTRISS",btriss + write(iout,*) "CTRISS",ctriss + write(iout,*) "DTRISS",dtriss + +C do i=1,maxres +C dyn_ss_mask(i)=.false. +C enddo +C ebr=-12.0D0 +c +c Old arbitrary potential - commented out. +c +c dbr= 4.20D0 +c fbr= 3.30D0 +c +c Constants of the disulfide-bond potential determined based on the RHF/6-31G** +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 + + 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 (dyn_ss) then +C ss_depth=ebr/wsc-0.25*eps(1,1) +C write(iout,*) HT,wsc,eps(1,1),'KURWA' +C Ht=Ht/wsc-0.25*eps(1,1) + +C akcm=akcm*whpb/wsc +C akth=akth*whpb/wsc +C akct=akct*whpb/wsc +C v1ss=v1ss*whpb/wsc +C v2ss=v2ss*whpb/wsc +C v3ss=v3ss*whpb/wsc +C else +C ss_depth=ebr/whpb-0.25*eps(1,1)*wsc/whpb +C endif if (iparm.eq.myparm .or. .not.separate_parset) then @@ -78,7 +140,8 @@ c wvdwpp=ww(16) wbond=ww(18) wsccor=ww(19) - + whpb=ww(15) + wstrain=ww(15) endif call card_concat(controlcard,.false.) @@ -150,7 +213,7 @@ c Read the virtual-bond parameters, masses, and moments of inertia c and Stokes' radii of the peptide group and side chains c #ifdef CRYST_BOND - read (ibond,*) vbldp0,akp + read (ibond,*) vbldp0,vbldpdum,akp do i=1,ntyp nbondterm(i)=1 read (ibond,*) vbldsc0(1,i),aksc(1,i) @@ -162,7 +225,7 @@ c endif enddo #else - read (ibond,*) ijunk,vbldp0,akp,rjunk + read (ibond,*) ijunk,vbldp0,vbldpdum,akp,rjunk do i=1,ntyp read (ibond,*) nbondterm(i),(vbldsc0(j,i),aksc(j,i),abond0(j,i), & j=1,nbondterm(i)) @@ -332,11 +395,13 @@ C enddo enddo enddo +C write (iout,*) "KURWA1" do iblock=1,2 do i=0,nthetyp do j=-nthetyp,nthetyp do k=-nthetyp,nthetyp read (ithep,'(6a)') res1 + write(iout,*) res1,i,j,k read (ithep,*) aa0thet(i,j,k,iblock) read (ithep,*)(aathet(l,i,j,k,iblock),l=1,ntheterm) read (ithep,*) @@ -354,6 +419,7 @@ C enddo enddo enddo +C write(iout,*) "KURWA1.1" C C For dummy ends assign glycine-type coefficients of theta-only terms; the C coefficients of theta-and-gamma-dependent terms are zero. @@ -373,6 +439,7 @@ C aa0thet(nthetyp+1,i,nthetyp+1,iblock)=0.0d0 enddo enddo +C write(iout,*) "KURWA1.5" C Substitution for D aminoacids from symmetry. do iblock=1,2 do i=-nthetyp,0 @@ -451,7 +518,7 @@ C call flush(iout) endif #endif - +C write(iout,*) 'KURWA2' #ifdef CRYST_SC C C Read the parameters of the probability distribution/energy expression @@ -559,6 +626,7 @@ C enddo #endif close(irotam) +C write (iout,*) 'KURWAKURWA' #ifdef CRYST_TOR C C Read torsional parameters in old format @@ -982,8 +1050,10 @@ C bpp (i,j)=-2.0D0*epp(i,j)*rri ael6(i,j)=elpp6(i,j)*4.2D0**6 ael3(i,j)=elpp3(i,j)*4.2D0**3 + lprint=.true. if (lprint) write(iout,'(2i3,4(1pe15.4))')i,j,app(i,j),bpp(i,j), & ael6(i,j),ael3(i,j) + lprint=.false. enddo enddo C @@ -1034,7 +1104,7 @@ C---------------------- GB or BP potential ----------------------------- C For the GB potential convert sigma'**2 into chi' if (ipot.eq.4) then do i=1,ntyp - chip(i)=(chip0(i)-1.0D0)/(chip0(i)+1.0D0) + chip(i)=(chip(i)-1.0D0)/(chip(i)+1.0D0) enddo endif if (lprint) then @@ -1189,7 +1259,7 @@ C C C Define the constants of the disulfide bridge C - ebr=-5.50D0 +C ebr=-12.0D0 c c Old arbitrary potential - commented out. c @@ -1200,21 +1270,36 @@ c Constants of the disulfide-bond potential determined based on the RHF/6-31G** 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 + write (iout,*) dyn_ss,'dyndyn' + if (dyn_ss) then + ss_depth=ebr/wsc-0.25*eps(1,1) +C write(iout,*) akcm,whpb,wsc,'KURWA' + Ht=Ht/wsc-0.25*eps(1,1) - if (lprint) then + akcm=akcm*whpb/wsc + akth=akth*whpb/wsc + akct=akct*whpb/wsc + v1ss=v1ss*whpb/wsc + v2ss=v2ss*whpb/wsc + v3ss=v3ss*whpb/wsc + else + ss_depth=ebr/whpb-0.25*eps(1,1)*wsc/whpb + endif + +C 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 endif return end