From e891928d270dd3ca62896b5cd7ee6dd8f6e1109d Mon Sep 17 00:00:00 2001 From: Cezary Czaplewski Date: Thu, 16 Feb 2017 09:41:06 +0100 Subject: [PATCH] energy of unres src_MD-M match prerelease wham and cluster must be changed asap --- PARAM/fourier_opt_ext.parm.1igd_hc_iter3_3 | 43 + PARAM/scinter_GB_ext_lip.parm | 244 + PARAM/theta_abinitio_old_ext.parm |21924 +++++++++++++------------- source/unres/src_MD-M/energy_p_new_barrier.F | 63 +- 4 files changed, 11282 insertions(+), 10992 deletions(-) create mode 100644 PARAM/fourier_opt_ext.parm.1igd_hc_iter3_3 create mode 100644 PARAM/scinter_GB_ext_lip.parm diff --git a/PARAM/fourier_opt_ext.parm.1igd_hc_iter3_3 b/PARAM/fourier_opt_ext.parm.1igd_hc_iter3_3 new file mode 100644 index 0000000..433e995 --- /dev/null +++ b/PARAM/fourier_opt_ext.parm.1igd_hc_iter3_3 @@ -0,0 +1,43 @@ + 3 # Number of local interaction types +Gly + 0.000000000000000 + 0.791965124028570 + 0.206068961118571 + 0.000000000000000 + 0.000000000000000 + 2.373462483972307 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-3324,21 +3324,21 @@ C Loop over i,i+2 and i,i+3 pairs of the peptide groups C C 14/01/2014 TURN3,TUNR4 does no go under periodic boundry condition do i=iturn3_start,iturn3_end - if (i.le.1) cycle +CAna if (i.le.1) cycle C write(iout,*) "tu jest i",i if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1 C changes suggested by Ana to avoid out of bounds - & .or.((i+4).gt.nres) - & .or.((i-1).le.0) +CAna & .or.((i+4).gt.nres) +CAna & .or.((i-1).le.0) C end of changes by Ana & .or. itype(i+2).eq.ntyp1 & .or. itype(i+3).eq.ntyp1) cycle - if(i.gt.1)then - if(itype(i-1).eq.ntyp1)cycle - end if - if(i.LT.nres-3)then - if (itype(i+4).eq.ntyp1) cycle - end if +CAna if(i.gt.1)then +CAna if(itype(i-1).eq.ntyp1)cycle +CAna end if +CAna if(i.LT.nres-3)then +CAna if (itype(i+4).eq.ntyp1) cycle +CAna end if dxi=dc(1,i) dyi=dc(2,i) dzi=dc(3,i) @@ -3360,17 +3360,17 @@ C end of changes by Ana num_cont_hb(i)=num_conti enddo do i=iturn4_start,iturn4_end - if (i.le.1) cycle +cAna if (i.le.1) cycle if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1 C changes suggested by Ana to avoid out of bounds - & .or.((i+5).gt.nres) - & .or.((i-1).le.0) +cAna & .or.((i+5).gt.nres) +cAna & .or.((i-1).le.0) C end of changes suggested by Ana & .or. itype(i+3).eq.ntyp1 & .or. itype(i+4).eq.ntyp1 - & .or. itype(i+5).eq.ntyp1 - & .or. itype(i).eq.ntyp1 - & .or. itype(i-1).eq.ntyp1 +cAna & .or. itype(i+5).eq.ntyp1 +cAna & .or. itype(i).eq.ntyp1 +cAna & .or. itype(i-1).eq.ntyp1 & ) cycle dxi=dc(1,i) dyi=dc(2,i) @@ -3428,14 +3428,14 @@ c c Loop over all pairs of interacting peptide groups except i,i+2 and i,i+3 c do i=iatel_s,iatel_e - if (i.le.1) cycle +cAna if (i.le.1) cycle if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1 C changes suggested by Ana to avoid out of bounds - & .or.((i+2).gt.nres) - & .or.((i-1).le.0) +cAna & .or.((i+2).gt.nres) +cAna & .or.((i-1).le.0) C end of changes by Ana - & .or. itype(i+2).eq.ntyp1 - & .or. itype(i-1).eq.ntyp1 +cAna & .or. itype(i+2).eq.ntyp1 +cAna & .or. itype(i-1).eq.ntyp1 & ) cycle dxi=dc(1,i) dyi=dc(2,i) @@ -3486,14 +3486,14 @@ c write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i) num_conti=num_cont_hb(i) do j=ielstart(i),ielend(i) C write (iout,*) i,j - if (j.le.1) cycle +cAna if (j.le.1) cycle if (itype(j).eq.ntyp1.or. itype(j+1).eq.ntyp1 C changes suggested by Ana to avoid out of bounds - & .or.((j+2).gt.nres) - & .or.((j-1).le.0) +cAna & .or.((j+2).gt.nres) +cAna & .or.((j-1).le.0) C end of changes by Ana - & .or.itype(j+2).eq.ntyp1 - & .or.itype(j-1).eq.ntyp1 +cAna & .or.itype(j+2).eq.ntyp1 +cAna & .or.itype(j-1).eq.ntyp1 &) cycle call eelecij(i,j,ees,evdw1,eel_loc) enddo ! j @@ -5684,7 +5684,7 @@ C logical lprn /.false./, lprn1 /.false./ etheta=0.0D0 do i=ithet_start,ithet_end - if (i.eq.2) cycle +c if (i.eq.2) cycle c print *,i,itype(i-1),itype(i),itype(i-2) if ((itype(i-1).eq.ntyp1).or.(itype(i-2).eq.ntyp1) & .or.(itype(i).eq.ntyp1)) cycle @@ -5701,7 +5701,7 @@ C In current verion the ALL DUMMY ATOM POTENTIALS ARE OFF coskt(k)=dcos(k*theti2) sinkt(k)=dsin(k*theti2) enddo - if (i.gt.3 .and. itype(i-3).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 @@ -5716,7 +5716,7 @@ C propagation of chirality for glycine type 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 @@ -5737,7 +5737,7 @@ C propagation of chirality for glycine type enddo else phii1=0.0d0 - ityp3=nthetyp+1 + ityp3=ithetyp(itype(i)) do k=1,nsingle cosph2(k)=0.0d0 sinph2(k)=0.0d0 @@ -7550,12 +7550,12 @@ c write (iout,*) "EBACK_SC_COR",itau_start,itau_end esccor=0.0D0 do i=itau_start,itau_end if ((itype(i-2).eq.ntyp1).or.(itype(i-1).eq.ntyp1)) cycle - esccor_ii=0.0D0 isccori=isccortyp(itype(i-2)) isccori1=isccortyp(itype(i-1)) c write (iout,*) "EBACK_SC_COR",i,nterm_sccor(isccori,isccori1) phii=phi(i) do intertyp=1,3 !intertyp + esccor_ii=0.0D0 cc Added 09 May 2012 (Adasko) cc Intertyp means interaction type of backbone mainchain correlation: c 1 = SC...Ca...Ca...Ca @@ -7579,9 +7579,12 @@ c 3 = SC...Ca...Ca...SCi 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 c 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