X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Fparmread.F;h=3e9a516baa8dd6ae30f199957200b266c99cdc33;hb=bf8b3ab324569ca7ae7bb9045ad9358f6826a150;hp=154fcf473db22952633ceaf14d5e62ba06cdfa4d;hpb=3e2116f1c3c9f9db1f8f34ea327e064df9345d67;p=unres.git diff --git a/source/unres/src_MD-M/parmread.F b/source/unres/src_MD-M/parmread.F index 154fcf4..3e9a516 100644 --- a/source/unres/src_MD-M/parmread.F +++ b/source/unres/src_MD-M/parmread.F @@ -73,6 +73,7 @@ c #else read (ibond,*) junk,vbldp0,akp,rjunk,mp,ip,pstok do i=1,ntyp + print *,i read (ibond,*) nbondterm(i),(vbldsc0(j,i),aksc(j,i),abond0(j,i), & j=1,nbondterm(i)),msc(i),isc(i),restok(i) dsc(i) = vbldsc0(1,i) @@ -388,13 +389,15 @@ C enddo call flush(iout) endif - write (2,*) "Start reading THETA_PDB" + write (2,*) "Start reading THETA_PDB",ithep_pdb do i=1,ntyp - read (ithep,*,err=111,end=111) a0thet(i),(athet(j,i,1,1),j=1,2), +c write (2,*) 'i=',i + read (ithep_pdb,*,err=111,end=111) + & a0thet(i),(athet(j,i,1,1),j=1,2), & (bthet(j,i,1,1),j=1,2) - read (ithep,*,err=111,end=111) (polthet(j,i),j=0,3) - read (ithep,*,err=111,end=111) (gthet(j,i),j=1,3) - read (ithep,*,err=111,end=111) theta0(i),sig0(i),sigc0(i) + read (ithep_pdb,*,err=111,end=111) (polthet(j,i),j=0,3) + read (ithep_pdb,*,err=111,end=111) (gthet(j,i),j=1,3) + read (ithep_pdb,*,err=111,end=111) theta0(i),sig0(i),sigc0(i) sigc0(i)=sigc0(i)**2 enddo do i=1,ntyp @@ -539,6 +542,7 @@ C C Read the parameters of the probability distribution/energy expression C of the side chains. C + write (2,*) "Start reading ROTAM_PDB" do i=1,ntyp read (irotam_pdb,'(3x,i3,f8.3)',end=112,err=112) nlob(i),dsc(i) if (i.eq.10) then @@ -577,6 +581,7 @@ C endif enddo close (irotam_pdb) + write (2,*) "End reading ROTAM_PDB" #endif close(irotam) @@ -920,8 +925,8 @@ c b1(2,i)=0.0d0 B1tilde(2,i) =-b(5) B1tilde(1,-i) =-b(3) B1tilde(2,-i) =b(5) -c b1tilde(1,i)=0.0d0 -c b1tilde(2,i)=0.0d0 + b1tilde(1,i)=0.0d0 + b1tilde(2,i)=0.0d0 B2(1,i) = b(2) B2(2,i) = b(4) B2(1,-i) =b(2) @@ -1061,7 +1066,7 @@ C & ', exponents are ',expon,2*expon goto (10,20,30,30,40) ipot C----------------------- LJ potential --------------------------------- - 10 read (isidep,*,end=116,err=116)((eps(i,j),j=i,ntyp),i=1,ntyp), + 10 read (isidep,*,end=117,err=117)((eps(i,j),j=i,ntyp),i=1,ntyp), & (sigma0(i),i=1,ntyp) if (lprint) then write (iout,'(/a/)') 'Parameters of the LJ potential:' @@ -1073,7 +1078,7 @@ C----------------------- LJ potential --------------------------------- endif goto 50 C----------------------- LJK potential -------------------------------- - 20 read (isidep,*,end=116,err=116)((eps(i,j),j=i,ntyp),i=1,ntyp), + 20 read (isidep,*,end=117,err=117)((eps(i,j),j=i,ntyp),i=1,ntyp), & (sigma0(i),i=1,ntyp),(rr0(i),i=1,ntyp) if (lprint) then write (iout,'(/a/)') 'Parameters of the LJK potential:' @@ -1087,12 +1092,12 @@ C----------------------- LJK potential -------------------------------- goto 50 C---------------------- GB or BP potential ----------------------------- 30 do i=1,ntyp - read (isidep,*,end=116,err=116)(eps(i,j),j=i,ntyp) + read (isidep,*,end=117,err=117)(eps(i,j),j=i,ntyp) enddo - read (isidep,*,end=116,err=116)(sigma0(i),i=1,ntyp) - read (isidep,*,end=116,err=116)(sigii(i),i=1,ntyp) - read (isidep,*,end=116,err=116)(chip(i),i=1,ntyp) - read (isidep,*,end=116,err=116)(alp(i),i=1,ntyp) + read (isidep,*,end=117,err=117)(sigma0(i),i=1,ntyp) + read (isidep,*,end=117,err=117)(sigii(i),i=1,ntyp) + read (isidep,*,end=117,err=117)(chip(i),i=1,ntyp) + read (isidep,*,end=117,err=117)(alp(i),i=1,ntyp) C For the GB potential convert sigma'**2 into chi' if (ipot.eq.4) then do i=1,ntyp @@ -1111,7 +1116,7 @@ C For the GB potential convert sigma'**2 into chi' endif goto 50 C--------------------- GBV potential ----------------------------------- - 40 read (isidep,*,end=116,err=116)((eps(i,j),j=i,ntyp),i=1,ntyp), + 40 read (isidep,*,end=117,err=117)((eps(i,j),j=i,ntyp),i=1,ntyp), & (sigma0(i),i=1,ntyp),(rr0(i),i=1,ntyp),(sigii(i),i=1,ntyp), & (chip(i),i=1,ntyp),(alp(i),i=1,ntyp) if (lprint) then @@ -1252,7 +1257,7 @@ c lprint=.false. C C Define the constants of the disulfide bridge C - ebr=-5.50D0 +C ebr=-12.00D0 c c Old arbitrary potential - commented out. c @@ -1263,13 +1268,13 @@ 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 c akcm=0.0d0 c akth=0.0d0 c akct=0.0d0 @@ -1277,14 +1282,14 @@ c v1ss=0.0d0 c v2ss=0.0d0 c v3ss=0.0d0 - if(me.eq.king) 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(me.eq.king) 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 111 write (iout,*) "Error reading bending energy parameters." goto 999