X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Fparmread.F;h=c841df2e2f409f5553584aa24e3ccce860dcca93;hb=a1081b395546875bbbdb59cdd25f52d974adf2a6;hp=0693c7580b0fb800cde92952ce45abd0a7d0ca3b;hpb=bec8e01821360e63bb9482c6c97c18fee3e97dc4;p=unres.git diff --git a/source/unres/src_MD-M/parmread.F b/source/unres/src_MD-M/parmread.F index 0693c75..c841df2 100644 --- a/source/unres/src_MD-M/parmread.F +++ b/source/unres/src_MD-M/parmread.F @@ -212,46 +212,65 @@ C & ntheterm3,nsingle,ndouble nntheterm=max0(ntheterm,ntheterm2,ntheterm3) read (ithep,*,err=111,end=111) (ithetyp(i),i=1,ntyp1) - do i=1,maxthetyp - do j=1,maxthetyp - do k=1,maxthetyp - aa0thet(i,j,k)=0.0d0 + do i=-ntyp1,-1 + ithetyp(i)=-ithetyp(-i) + enddo + do iblock=1,2 + do i=-maxthetyp,maxthetyp + do j=-maxthetyp,maxthetyp + do k=-maxthetyp,maxthetyp + aa0thet(i,j,k,iblock)=0.0d0 do l=1,ntheterm - aathet(l,i,j,k)=0.0d0 + aathet(l,i,j,k,iblock)=0.0d0 enddo do l=1,ntheterm2 do m=1,nsingle - bbthet(m,l,i,j,k)=0.0d0 - ccthet(m,l,i,j,k)=0.0d0 - ddthet(m,l,i,j,k)=0.0d0 - eethet(m,l,i,j,k)=0.0d0 + bbthet(m,l,i,j,k,iblock)=0.0d0 + ccthet(m,l,i,j,k,iblock)=0.0d0 + ddthet(m,l,i,j,k,iblock)=0.0d0 + eethet(m,l,i,j,k,iblock)=0.0d0 enddo enddo do l=1,ntheterm3 do m=1,ndouble do mm=1,ndouble - ffthet(mm,m,l,i,j,k)=0.0d0 - ggthet(mm,m,l,i,j,k)=0.0d0 + ffthet(mm,m,l,i,j,k,iblock)=0.0d0 + ggthet(mm,m,l,i,j,k,iblock)=0.0d0 enddo enddo enddo enddo enddo - enddo - do i=1,nthetyp - do j=1,nthetyp - do k=1,nthetyp - read (ithep,'(3a)',end=111,err=111) res1,res2,res3 - read (ithep,*,end=111,err=111) aa0thet(i,j,k) - read (ithep,*,end=111,err=111)(aathet(l,i,j,k),l=1,ntheterm) + enddo + enddo +c VAR:iblock means terminally blocking group 1=non-proline 2=proline + do iblock=1,2 +c VAR:ntethtyp is type of theta potentials type currently 0=glycine +c VAR:1=non-glicyne non-proline 2=proline +c VAR:negative values for D-aminoacid + do i=0,nthetyp + do j=-nthetyp,nthetyp + do k=-nthetyp,nthetyp + read (ithep,'(6a)',end=111,err=111) res1 + read (ithep,*,end=111,err=111) aa0thet(i,j,k,iblock) +c VAR: aa0thet is variable describing the average value of Foureir +c VAR: expansion series +c VAR: aathet is foureir expansion in theta/2 angle for full formula +c VAR: look at the fitting equation in Kozlowska et al., J. Phys.: +Condens. Matter 19 (2007) 285203 and Sieradzan et al., unpublished + read (ithep,*,end=111,err=111) + &(aathet(l,i,j,k,iblock),l=1,ntheterm) read (ithep,*,end=111,err=111) - & ((bbthet(lll,ll,i,j,k),lll=1,nsingle), - & (ccthet(lll,ll,i,j,k),lll=1,nsingle), - & (ddthet(lll,ll,i,j,k),lll=1,nsingle), - & (eethet(lll,ll,i,j,k),lll=1,nsingle),ll=1,ntheterm2) + & ((bbthet(lll,ll,i,j,k,iblock),lll=1,nsingle), + & (ccthet(lll,ll,i,j,k,iblock),lll=1,nsingle), + & (ddthet(lll,ll,i,j,k,iblock),lll=1,nsingle), + & (eethet(lll,ll,i,j,k,iblock),lll=1,nsingle), + & ll=1,ntheterm2) read (ithep,*,end=111,err=111) - & (((ffthet(llll,lll,ll,i,j,k),ffthet(lll,llll,ll,i,j,k), - & ggthet(llll,lll,ll,i,j,k),ggthet(lll,llll,ll,i,j,k), + & (((ffthet(llll,lll,ll,i,j,k,iblock), + & ffthet(lll,llll,ll,i,j,k,iblock), + & ggthet(llll,lll,ll,i,j,k,iblock), + & ggthet(lll,llll,ll,i,j,k,iblock), & llll=1,lll-1),lll=2,ndouble),ll=1,ntheterm3) enddo enddo @@ -259,21 +278,75 @@ C C C For dummy ends assign glycine-type coefficients of theta-only terms; the C coefficients of theta-and-gamma-dependent terms are zero. -C +C IF YOU WANT VALENCE POTENTIALS FOR DUMMY ATOM UNCOMENT BELOW (NOT +C RECOMENTDED AFTER VERSION 3.3) +c do i=1,nthetyp +c do j=1,nthetyp +c do l=1,ntheterm +c aathet(l,i,j,nthetyp+1,iblock)=aathet(l,i,j,1,iblock) +c aathet(l,nthetyp+1,i,j,iblock)=aathet(l,1,i,j,iblock) +c enddo +c aa0thet(i,j,nthetyp+1,iblock)=aa0thet(i,j,1,iblock) +c aa0thet(nthetyp+1,i,j,iblock)=aa0thet(1,i,j,iblock) +c enddo +c do l=1,ntheterm +c aathet(l,nthetyp+1,i,nthetyp+1,iblock)=aathet(l,1,i,1,iblock) +c enddo +c aa0thet(nthetyp+1,i,nthetyp+1,iblock)=aa0thet(1,i,1,iblock) +c enddo +c enddo +C AND COMMENT THE LOOPS BELOW do i=1,nthetyp do j=1,nthetyp do l=1,ntheterm - aathet(l,i,j,nthetyp+1)=aathet(l,i,j,1) - aathet(l,nthetyp+1,i,j)=aathet(l,1,i,j) + aathet(l,i,j,nthetyp+1,iblock)=0.0d0 + aathet(l,nthetyp+1,i,j,iblock)=0.0d0 enddo - aa0thet(i,j,nthetyp+1)=aa0thet(i,j,1) - aa0thet(nthetyp+1,i,j)=aa0thet(1,i,j) + aa0thet(i,j,nthetyp+1,iblock)=0.0d0 + aa0thet(nthetyp+1,i,j,iblock)=0.0d0 enddo do l=1,ntheterm - aathet(l,nthetyp+1,i,nthetyp+1)=aathet(l,1,i,1) + aathet(l,nthetyp+1,i,nthetyp+1,iblock)=0.0d0 enddo - aa0thet(nthetyp+1,i,nthetyp+1)=aa0thet(1,i,1) + aa0thet(nthetyp+1,i,nthetyp+1,iblock)=0.0d0 + enddo enddo +C TILL HERE +C Substitution for D aminoacids from symmetry. + do iblock=1,2 + do i=-nthetyp,0 + do j=-nthetyp,nthetyp + do k=-nthetyp,nthetyp + aa0thet(i,j,k,iblock)=aa0thet(-i,-j,-k,iblock) + do l=1,ntheterm + aathet(l,i,j,k,iblock)=aathet(l,-i,-j,-k,iblock) + enddo + do ll=1,ntheterm2 + do lll=1,nsingle + bbthet(lll,ll,i,j,k,iblock)=bbthet(lll,ll,-i,-j,-k,iblock) + ccthet(lll,ll,i,j,k,iblock)=-ccthet(lll,ll,-i,-j,-k,iblock) + ddthet(lll,ll,i,j,k,iblock)=ddthet(lll,ll,-i,-j,-k,iblock) + eethet(lll,ll,i,j,k,iblock)=-eethet(lll,ll,-i,-j,-k,iblock) + enddo + enddo + do ll=1,ntheterm3 + do lll=2,ndouble + do llll=1,lll-1 + ffthet(llll,lll,ll,i,j,k,iblock)= + & ffthet(llll,lll,ll,-i,-j,-k,iblock) + ffthet(lll,llll,ll,i,j,k,iblock)= + & ffthet(lll,llll,ll,-i,-j,-k,iblock) + ggthet(llll,lll,ll,i,j,k,iblock)= + & -ggthet(llll,lll,ll,-i,-j,-k,iblock) + ggthet(lll,llll,ll,i,j,k,iblock)= + & -ggthet(lll,llll,ll,-i,-j,-k,iblock) + enddo !ll + enddo !lll + enddo !llll + enddo !k + enddo !j + enddo !i + enddo !iblock C C Control printout of the coefficients of virtual-bond-angle potentials C @@ -285,16 +358,16 @@ C write (iout,'(//4a)') & 'Type ',onelett(i),onelett(j),onelett(k) write (iout,'(//a,10x,a)') " l","a[l]" - write (iout,'(i2,1pe15.5)') 0,aa0thet(i,j,k) + write (iout,'(i2,1pe15.5)') 0,aa0thet(i,j,k,iblock) write (iout,'(i2,1pe15.5)') - & (l,aathet(l,i,j,k),l=1,ntheterm) + & (l,aathet(l,i,j,k,iblock),l=1,ntheterm) do l=1,ntheterm2 write (iout,'(//2h m,4(9x,a,3h[m,,i1,1h]))') & "b",l,"c",l,"d",l,"e",l do m=1,nsingle write (iout,'(i2,4(1pe15.5))') m, - & bbthet(m,l,i,j,k),ccthet(m,l,i,j,k), - & ddthet(m,l,i,j,k),eethet(m,l,i,j,k) + & bbthet(m,l,i,j,k,iblock),ccthet(m,l,i,j,k,iblock), + & ddthet(m,l,i,j,k,iblock),eethet(m,l,i,j,k,iblock) enddo enddo do l=1,ntheterm3 @@ -303,8 +376,10 @@ C do m=2,ndouble do n=1,m-1 write (iout,'(i1,1x,i1,4(1pe15.5))') n,m, - & ffthet(n,m,l,i,j,k),ffthet(m,n,l,i,j,k), - & ggthet(n,m,l,i,j,k),ggthet(m,n,l,i,j,k) + & ffthet(n,m,l,i,j,k,iblock), + & ffthet(m,n,l,i,j,k,iblock), + & ggthet(n,m,l,i,j,k,iblock), + & ggthet(m,n,l,i,j,k,iblock) enddo enddo enddo @@ -313,6 +388,53 @@ C enddo call flush(iout) endif + write (2,*) "Start reading THETA_PDB",ithep_pdb + do i=1,ntyp +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_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 + athet(1,i,1,-1)=athet(1,i,1,1) + athet(2,i,1,-1)=athet(2,i,1,1) + bthet(1,i,1,-1)=-bthet(1,i,1,1) + bthet(2,i,1,-1)=-bthet(2,i,1,1) + athet(1,i,-1,1)=-athet(1,i,1,1) + athet(2,i,-1,1)=-athet(2,i,1,1) + bthet(1,i,-1,1)=bthet(1,i,1,1) + bthet(2,i,-1,1)=bthet(2,i,1,1) + enddo + do i=-ntyp,-1 + a0thet(i)=a0thet(-i) + athet(1,i,-1,-1)=athet(1,-i,1,1) + athet(2,i,-1,-1)=-athet(2,-i,1,1) + bthet(1,i,-1,-1)=bthet(1,-i,1,1) + bthet(2,i,-1,-1)=-bthet(2,-i,1,1) + athet(1,i,-1,1)=athet(1,-i,1,1) + athet(2,i,-1,1)=-athet(2,-i,1,1) + bthet(1,i,-1,1)=-bthet(1,-i,1,1) + bthet(2,i,-1,1)=bthet(2,-i,1,1) + athet(1,i,1,-1)=-athet(1,-i,1,1) + athet(2,i,1,-1)=athet(2,-i,1,1) + bthet(1,i,1,-1)=bthet(1,-i,1,1) + bthet(2,i,1,-1)=-bthet(2,-i,1,1) + theta0(i)=theta0(-i) + sig0(i)=sig0(-i) + sigc0(i)=sigc0(-i) + do j=0,3 + polthet(j,i)=polthet(j,-i) + enddo + do j=1,3 + gthet(j,i)=gthet(j,-i) + enddo + enddo + write (2,*) "End reading THETA_PDB" + close (ithep_pdb) #endif close(ithep) #ifdef CRYST_SC @@ -415,6 +537,50 @@ C enddo endif enddo +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 + dsc_inv(i)=0.0D0 + else + dsc_inv(i)=1.0D0/dsc(i) + endif + if (i.ne.10) then + do j=1,nlob(i) + do k=1,3 + do l=1,3 + blower(l,k,j)=0.0D0 + enddo + enddo + enddo + bsc(1,i)=0.0D0 + read(irotam_pdb,*,end=112,err=112)(censc(k,1,i),k=1,3), + & ((blower(k,l,1),l=1,k),k=1,3) + do j=2,nlob(i) + read (irotam_pdb,*,end=112,err=112) bsc(j,i) + read (irotam_pdb,*,end=112,err=112) (censc(k,j,i),k=1,3), + & ((blower(k,l,j),l=1,k),k=1,3) + enddo + do j=1,nlob(i) + do k=1,3 + do l=1,k + akl=0.0D0 + do m=1,3 + akl=akl+blower(k,m,j)*blower(l,m,j) + enddo + gaussc(k,l,j,i)=akl + gaussc(l,k,j,i)=akl + enddo + enddo + enddo + endif + enddo + close (irotam_pdb) + write (2,*) "End reading ROTAM_PDB" #endif close(irotam) @@ -453,7 +619,7 @@ C do i=-ntyp,-1 itortyp(i)=-itortyp(-i) enddo -c write (iout,*) 'ntortyp',ntortyp + write (iout,*) 'ntortyp',ntortyp do i=0,ntortyp-1 do j=-ntortyp+1,ntortyp-1 read (itorp,*,end=113,err=113) nterm(i,j,iblock), @@ -600,32 +766,138 @@ C Martix of D parameters for two dimesional fourier series enddo endif #endif +C Read of Side-chain backbone correlation parameters +C Modified 11 May 2012 by Adasko +CCC C -C 5/21/07 (AL) Read coefficients of the backbone-local sidechain-local -C correlation energies. -C - read (isccor,*,end=119,err=119) nterm_sccor - do i=1,20 - do j=1,20 - read (isccor,'(a)') - do k=1,nterm_sccor - read (isccor,*,end=119,err=119) kk,v1sccor(k,i,j), - & v2sccor(k,i,j) + read (isccor,*,end=119,err=119) nsccortyp +#ifdef SCCORPDB + read (isccor,*,end=119,err=119) (isccortyp(i),i=1,ntyp) + do i=-ntyp,-1 + isccortyp(i)=-isccortyp(-i) + enddo + iscprol=isccortyp(20) +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,*,end=119,err=119) + &nterm_sccor(i,j),nlor_sccor(i,j) + v0ijsccor=0.0d0 + v0ijsccor1=0.0d0 + v0ijsccor2=0.0d0 + v0ijsccor3=0.0d0 + si=-1.0d0 + nterm_sccor(-i,j)=nterm_sccor(i,j) + nterm_sccor(-i,-j)=nterm_sccor(i,j) + nterm_sccor(i,-j)=nterm_sccor(i,j) + do k=1,nterm_sccor(i,j) + read (isccor,*,end=119,err=119) kk,v1sccor(k,l,i,j) + & ,v2sccor(k,l,i,j) + if (j.eq.iscprol) then + if (i.eq.isccortyp(10)) then + v1sccor(k,l,i,-j)=v1sccor(k,l,i,j) + v2sccor(k,l,i,-j)=-v2sccor(k,l,i,j) + else + v1sccor(k,l,i,-j)=v1sccor(k,l,i,j)*0.5d0 + & +v2sccor(k,l,i,j)*dsqrt(0.75d0) + v2sccor(k,l,i,-j)=-v2sccor(k,l,i,j)*0.5d0 + & +v1sccor(k,l,i,j)*dsqrt(0.75d0) + v1sccor(k,l,-i,-j)=v1sccor(k,l,i,j) + v2sccor(k,l,-i,-j)=-v2sccor(k,l,i,j) + v1sccor(k,l,-i,j)=v1sccor(k,l,i,-j) + v2sccor(k,l,-i,j)=-v2sccor(k,l,i,-j) + endif + else + if (i.eq.isccortyp(10)) then + v1sccor(k,l,i,-j)=v1sccor(k,l,i,j) + v2sccor(k,l,i,-j)=-v2sccor(k,l,i,j) + else + if (j.eq.isccortyp(10)) then + v1sccor(k,l,-i,j)=v1sccor(k,l,i,j) + v2sccor(k,l,-i,j)=-v2sccor(k,l,i,j) + else + v1sccor(k,l,i,-j)=-v1sccor(k,l,i,j) + v2sccor(k,l,i,-j)=-v2sccor(k,l,i,j) + v1sccor(k,l,-i,-j)=v1sccor(k,l,i,j) + v2sccor(k,l,-i,-j)=-v2sccor(k,l,i,j) + v1sccor(k,l,-i,j)=v1sccor(k,l,i,-j) + v2sccor(k,l,-i,j)=-v2sccor(k,l,i,-j) + endif + endif + endif + v0ijsccor=v0ijsccor+si*v1sccor(k,l,i,j) + v0ijsccor1=v0ijsccor+si*v1sccor(k,l,-i,j) + v0ijsccor2=v0ijsccor+si*v1sccor(k,l,i,-j) + v0ijsccor3=v0ijsccor+si*v1sccor(k,l,-i,-j) + si=-si + enddo + do k=1,nlor_sccor(i,j) + read (isccor,*,end=119,err=119) 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(l,i,j)=v0ijsccor + v0sccor(l,-i,j)=v0ijsccor1 + v0sccor(l,i,-j)=v0ijsccor2 + v0sccor(l,-i,-j)=v0ijsccor3 enddo enddo + enddo close (isccor) +#else + read (isccor,*,end=119,err=119) (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,*,end=119,err=119) + & nterm_sccor(i,j),nlor_sccor(i,j) + v0ijsccor=0.0d0 + si=-1.0d0 + + do k=1,nterm_sccor(i,j) + read (isccor,*,end=119,err=119) 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,*,end=119,err=119) 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,iblock)=v0ijsccor + enddo + enddo + enddo + close (isccor) + +#endif 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. @@ -769,8 +1041,10 @@ 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 +c lprint=.true. if (lprint) write(iout,'(2i3,4(1pe15.4))')i,j,app(i,j),bpp(i,j), & ael6(i,j),ael3(i,j) +c lprint=.false. enddo enddo C @@ -791,7 +1065,7 @@ 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:' @@ -803,7 +1077,7 @@ 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:' @@ -816,9 +1090,13 @@ C----------------------- LJK potential -------------------------------- endif goto 50 C---------------------- GB or BP potential ----------------------------- - 30 read (isidep,*,end=116,err=116)((eps(i,j),j=i,ntyp),i=1,ntyp), - & (sigma0(i),i=1,ntyp),(sigii(i),i=1,ntyp),(chip(i),i=1,ntyp), - & (alp(i),i=1,ntyp) + 30 do i=1,ntyp + read (isidep,*,end=117,err=117)(eps(i,j),j=i,ntyp) + enddo + 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 @@ -837,7 +1115,7 @@ 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 @@ -930,7 +1208,7 @@ c augm(i,j)=0.5D0**(2*expon)*aa(i,j) C C Define the SC-p interaction constants (hard-coded; old style) C - do i=1,20 + do i=1,ntyp C "Soft" SC-p repulsion (causes helices to be too flat, but facilitates C helix formation) c aad(i,1)=0.3D0*4.0D0**12 @@ -965,19 +1243,20 @@ C bad(i,1)=-2*eps_scp(i,1)*rscp(i,1)**6 bad(i,2)=-2*eps_scp(i,2)*rscp(i,2)**6 enddo - +c lprint=.true. if (lprint) then write (iout,*) "Parameters of SC-p interactions:" - do i=1,20 + do i=1,ntyp write (iout,'(4f8.3,4e12.4)') eps_scp(i,1),rscp(i,1), & eps_scp(i,2),rscp(i,2),aad(i,1),bad(i,1),aad(i,2),bad(i,2) enddo endif +c lprint=.false. #endif 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