From 3a82afc95b5d35218957905afc8ff6d07c225b6c Mon Sep 17 00:00:00 2001 From: Cezary Czaplewski Date: Thu, 16 Feb 2017 09:59:58 +0100 Subject: [PATCH] energy match prerelease from old unres --- PARAM/bond_AM1_ext.parm | 2 +- PARAM/theta_abinitio_old_ext.parm |30602 ++++++++++++++++++++++++++++++ PARAM/torsion_631Gdp_old_ext.parm | 180 + PARAM/torsion_double_631Gdp_old_ext.parm | 5317 ++++++ source/unres/energy.f90 | 43 +- 5 files changed, 36130 insertions(+), 14 deletions(-) create mode 100644 PARAM/theta_abinitio_old_ext.parm create mode 100644 PARAM/torsion_631Gdp_old_ext.parm create mode 100644 PARAM/torsion_double_631Gdp_old_ext.parm diff --git a/PARAM/bond_AM1_ext.parm b/PARAM/bond_AM1_ext.parm index 965ac1f..333a43f 100644 --- a/PARAM/bond_AM1_ext.parm +++ b/PARAM/bond_AM1_ext.parm @@ -1,4 +1,4 @@ -1 3.800 2.900 41.7 0.000 43.0 14.33 2.5 ! peptide group +1 3.800 41.7 0.000 43.0 14.33 2.5 ! peptide group 1 1.396 243.1 0.000 59.0 19.67 5.0 ! Cys 2 2.103 71.3 0.850 2.500 128.0 0.033 88.0 29.33 6.2 ! Met 1 2.997 124.6 0.000 104.0 34.67 6.8 ! 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b/source/unres/energy.f90 index 6bb718a..4bb6804 100644 --- a/source/unres/energy.f90 +++ b/source/unres/energy.f90 @@ -2794,9 +2794,10 @@ !d & xmedi,ymedi,zmedi,xj,yj,zj if (energy_dec) then - write (iout,'(a6,2i5,0pf7.3,2i5,2e11.3)') & - 'evdw1',i,j,evdwij,& - iteli,itelj,aaa,evdw1 +! write (iout,'(a6,2i5,0pf7.3,2i5,2e11.3)') & +! 'evdw1',i,j,evdwij,& +! iteli,itelj,aaa,evdw1 + write (iout,'(a6,2i5,0pf7.3)') 'evdw1',i,j,evdwij write (iout,'(a6,2i5,0pf7.3)') 'ees',i,j,eesij endif ! @@ -3839,9 +3840,10 @@ endif evdwij=e1+e2 evdw2=evdw2+evdwij - if (energy_dec) write (iout,'(a6,2i5,0pf7.3,2i3,3e11.3)') & - 'evdw2',i,j,evdwij,iteli,itypj,fac,aad(itypj,iteli),& - bad(itypj,iteli) +! if (energy_dec) write (iout,'(a6,2i5,0pf7.3,2i3,3e11.3)') & +! 'evdw2',i,j,evdwij,iteli,itypj,fac,aad(itypj,iteli),& + if (energy_dec) write (iout,'(a6,2i5,0pf7.3)') & + 'evdw2',i,j,evdwij ! ! Calculate contributions to the gradient in the virtual-bond and SC vectors. ! @@ -4127,7 +4129,7 @@ "estr1",i,gnmr1(vbld(i),-1.0d0,distchainmax) else diff = vbld(i)-vbldp0 - if (energy_dec) write (iout,*) & + if (energy_dec) write (iout,'(a7,i5,4f7.3)') & "estr bb",i,vbld(i),vbldp0,diff,AKP*diff*diff estr=estr+diff*diff do j=1,3 @@ -4452,6 +4454,7 @@ etheta=0.0D0 do i=ithet_start,ithet_end if (itype(i-1).eq.ntyp1) cycle + if (itype(i-2).eq.ntyp1.or.itype(i).eq.ntyp1) cycle if (iabs(itype(i+1)).eq.20) iblock=2 if (iabs(itype(i+1)).ne.20) iblock=1 dethetai=0.0d0 @@ -4463,7 +4466,7 @@ coskt(k)=dcos(k*theti2) sinkt(k)=dsin(k*theti2) enddo - if (i.gt.3 .and. itype(i-2).ne.ntyp1) then + if (i.gt.3 .and. itype(max0(i-3,1)).ne.ntyp1) then #ifdef OSF phii=phi(i) if (phii.ne.phii) phii=150.0 @@ -4478,13 +4481,13 @@ enddo else phii=0.0d0 - ityp1=nthetyp+1 + ityp1=ithetyp(itype(i-2)) do k=1,nsingle cosph1(k)=0.0d0 sinph1(k)=0.0d0 enddo endif - if (i.lt.nres .and. itype(i).ne.ntyp1) then + if (i.lt.nres .and. itype(i+1).ne.ntyp1) then #ifdef OSF phii1=phi(i+1) if (phii1.ne.phii1) phii1=150.0 @@ -4499,7 +4502,7 @@ enddo else phii1=0.0d0 - ityp3=nthetyp+1 + ityp3=ithetyp(itype(i)) do k=1,nsingle cosph2(k)=0.0d0 sinph2(k)=0.0d0 @@ -4614,6 +4617,8 @@ phii1*rad2deg,ethetai ! lprn1=.false. etheta=etheta+ethetai + if (energy_dec) write (iout,'(a6,i5,0pf7.3)') & + 'ebend',i,ethetai if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*dephii if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*dephii1 gloc(nphi+i-2,icg)=wang*dethetai @@ -5467,7 +5472,7 @@ gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi) enddo endif - if (energy_dec) write (iout,'(a6,i5,0pf7.3)') + if (energy_dec) write (iout,'(a6,i5,0pf7.3)') & 'etor',i,etors_ii if (lprn) & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)') & @@ -5626,7 +5631,7 @@ ! include 'COMMON.IOUNITS' ! include 'COMMON.FFIELD' ! include 'COMMON.TORCNSTR' - real(kind=8) :: etors_d + real(kind=8) :: etors_d,etors_d_ii logical :: lprn !el local variables integer :: i,j,k,l,itori,itori1,itori2,iblock @@ -5640,6 +5645,7 @@ etors_d=0.0D0 ! write(iout,*) "a tu??" do i=iphid_start,iphid_end + etors_d_ii=0.0D0 if (itype(i-2).eq.ntyp1 .or. itype(i-1).eq.ntyp1 & .or. itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle itori=itortyp(itype(i-2)) @@ -5664,6 +5670,8 @@ sinphi2=dsin(j*phii1) etors_d=etors_d+v1cij*cosphi1+v1sij*sinphi1+ & v2cij*cosphi2+v2sij*sinphi2 + if (energy_dec) etors_d_ii=etors_d_ii+ & + v1cij*cosphi1+v1sij*sinphi1+v2cij*cosphi2+v2sij*sinphi2 gloci1=gloci1+j*(v1sij*cosphi1-v1cij*sinphi1) gloci2=gloci2+j*(v2sij*cosphi2-v2cij*sinphi2) enddo @@ -5679,12 +5687,17 @@ sinphi1m2=dsin(l*phii-(k-l)*phii1) etors_d=etors_d+v1cdij*cosphi1p2+v2cdij*cosphi1m2+ & v1sdij*sinphi1p2+v2sdij*sinphi1m2 + if (energy_dec) etors_d_ii=etors_d_ii+ & + v1cdij*cosphi1p2+v2cdij*cosphi1m2+ & + v1sdij*sinphi1p2+v2sdij*sinphi1m2 gloci1=gloci1+l*(v1sdij*cosphi1p2+v2sdij*cosphi1m2 & -v1cdij*sinphi1p2-v2cdij*sinphi1m2) gloci2=gloci2+(k-l)*(v1sdij*cosphi1p2-v2sdij*cosphi1m2 & -v1cdij*sinphi1p2+v2cdij*sinphi1m2) enddo enddo + if (energy_dec) write (iout,'(a6,i5,0pf7.3)') & + 'etor_d',i,etors_d_ii gloc(i-3,icg)=gloc(i-3,icg)+wtor_d*gloci1 gloc(i-2,icg)=gloc(i-2,icg)+wtor_d*gloci2 enddo @@ -5731,6 +5744,7 @@ ! write (iout,*) "EBACK_SC_COR",i,nterm_sccor(isccori,isccori1) phii=phi(i) do intertyp=1,3 !intertyp + esccor_ii=0.0D0 !c Added 09 May 2012 (Adasko) !c Intertyp means interaction type of backbone mainchain correlation: ! 1 = SC...Ca...Ca...Ca @@ -5754,9 +5768,12 @@ v2ij=v2sccor(j,intertyp,isccori,isccori1) cosphi=dcos(j*tauangle(intertyp,i)) sinphi=dsin(j*tauangle(intertyp,i)) + if (energy_dec) esccor_ii=esccor_ii+v1ij*cosphi+v2ij*sinphi esccor=esccor+v1ij*cosphi+v2ij*sinphi gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi) enddo + if (energy_dec) write (iout,'(a6,i5,i2,0pf7.3)') & + 'esccor',i,intertyp,esccor_ii ! write (iout,*) "EBACK_SC_COR",i,v1ij*cosphi+v2ij*sinphi,intertyp gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci if (lprn) & -- 1.7.9.5