X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Fenergy_p_new_barrier.F;h=47583a4e0791d0fcb764701c868fb9a2b3893257;hb=050ed1574772b7d2bdee4225feda68c312beca75;hp=90a49b756927e31ef4c1f1b13cbdd62f64f30155;hpb=2ff50af0c3c062eea3ed8938b9d9abf88d040b85;p=unres.git diff --git a/source/unres/src_MD/energy_p_new_barrier.F b/source/unres/src_MD/energy_p_new_barrier.F index 90a49b7..47583a4 100644 --- a/source/unres/src_MD/energy_p_new_barrier.F +++ b/source/unres/src_MD/energy_p_new_barrier.F @@ -134,7 +134,7 @@ C cmc cmc Sep-06: egb takes care of dynamic ss bonds too cmc - if (dyn_ss) call dyn_set_nss +c if (dyn_ss) call dyn_set_nss c print *,"Processor",myrank," computed USCSC" #ifdef TIMING @@ -331,6 +331,7 @@ C energia(23)=evdw_m c print *," Processor",myrank," calls SUM_ENERGY" call sum_energy(energia,.true.) + if (dyn_ss) call dyn_set_nss c print *," Processor",myrank," left SUM_ENERGY" #ifdef TIMING #ifdef MPI @@ -428,14 +429,14 @@ cMS$ATTRIBUTES C :: proc_proc #ifdef SPLITELE etot=wsc*evdw+wscp*evdw2+welec*ees+wvdwpp*evdw1 & +wang*ebe+wtor*etors+wscloc*escloc - & +wstrain*ehpb+nss*ebr+wcorr*ecorr+wcorr5*ecorr5 + & +wstrain*ehpb+wcorr*ecorr+wcorr5*ecorr5 & +wcorr6*ecorr6+wturn4*eello_turn4+wturn3*eello_turn3 & +wturn6*eturn6+wel_loc*eel_loc+edihcnstr+wtor_d*etors_d & +wbond*estr+Uconst+wsccor*esccor #else etot=wsc*evdw+wscp*evdw2+welec*(ees+evdw1) & +wang*ebe+wtor*etors+wscloc*escloc - & +wstrain*ehpb+nss*ebr+wcorr*ecorr+wcorr5*ecorr5 + & +wstrain*ehpb+wcorr*ecorr+wcorr5*ecorr5 & +wcorr6*ecorr6+wturn4*eello_turn4+wturn3*eello_turn3 & +wturn6*eturn6+wel_loc*eel_loc+edihcnstr+wtor_d*etors_d & +wbond*estr+Uconst+wsccor*esccor @@ -1057,25 +1058,25 @@ C------------------------------------------------------------------------ & edihcnstr,ebr*nss, & Uconst,etot 10 format (/'Virtual-chain energies:'// - & 'EVDW= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-SC)'/ - & 'EVDW2= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-p)'/ - & 'EES= ',1pE16.6,' WEIGHT=',1pD16.6,' (p-p)'/ - & 'EVDWPP=',1pE16.6,' WEIGHT=',1pD16.6,' (p-p VDW)'/ - & 'ESTR= ',1pE16.6,' WEIGHT=',1pD16.6,' (stretching)'/ - & 'EBE= ',1pE16.6,' WEIGHT=',1pD16.6,' (bending)'/ - & 'ESC= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC local)'/ - & 'ETORS= ',1pE16.6,' WEIGHT=',1pD16.6,' (torsional)'/ - & 'ETORSD=',1pE16.6,' WEIGHT=',1pD16.6,' (double torsional)'/ - & 'EHPB= ',1pE16.6,' WEIGHT=',1pD16.6, + & 'EVDW= ',1pE16.6,' WEIGHT=',1pE16.6,' (SC-SC)'/ + & 'EVDW2= ',1pE16.6,' WEIGHT=',1pE16.6,' (SC-p)'/ + & 'EES= ',1pE16.6,' WEIGHT=',1pE16.6,' (p-p)'/ + & 'EVDWPP=',1pE16.6,' WEIGHT=',1pE16.6,' (p-p VDW)'/ + & 'ESTR= ',1pE16.6,' WEIGHT=',1pE16.6,' (stretching)'/ + & 'EBE= ',1pE16.6,' WEIGHT=',1pE16.6,' (bending)'/ + & 'ESC= ',1pE16.6,' WEIGHT=',1pE16.6,' (SC local)'/ + & 'ETORS= ',1pE16.6,' WEIGHT=',1pE16.6,' (torsional)'/ + & 'ETORSD=',1pE16.6,' WEIGHT=',1pE16.6,' (double torsional)'/ + & 'EHPB= ',1pE16.6,' WEIGHT=',1pE16.6, & ' (SS bridges & dist. cnstr.)'/ - & 'ECORR4=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/ - & 'ECORR5=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/ - & 'ECORR6=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/ - & 'EELLO= ',1pE16.6,' WEIGHT=',1pD16.6,' (electrostatic-local)'/ - & 'ETURN3=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 3rd order)'/ - & 'ETURN4=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 4th order)'/ - & 'ETURN6=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 6th order)'/ - & 'ESCCOR=',1pE16.6,' WEIGHT=',1pD16.6,' (backbone-rotamer corr)'/ + & 'ECORR4=',1pE16.6,' WEIGHT=',1pE16.6,' (multi-body)'/ + & 'ECORR5=',1pE16.6,' WEIGHT=',1pE16.6,' (multi-body)'/ + & 'ECORR6=',1pE16.6,' WEIGHT=',1pE16.6,' (multi-body)'/ + & 'EELLO= ',1pE16.6,' WEIGHT=',1pE16.6,' (electrostatic-local)'/ + & 'ETURN3=',1pE16.6,' WEIGHT=',1pE16.6,' (turns, 3rd order)'/ + & 'ETURN4=',1pE16.6,' WEIGHT=',1pE16.6,' (turns, 4th order)'/ + & 'ETURN6=',1pE16.6,' WEIGHT=',1pE16.6,' (turns, 6th order)'/ + & 'ESCCOR=',1pE16.6,' WEIGHT=',1pE16.6,' (backbone-rotamer corr)'/ & 'EDIHC= ',1pE16.6,' (dihedral angle constraints)'/ & 'ESS= ',1pE16.6,' (disulfide-bridge intrinsic energy)'/ & 'UCONST= ',1pE16.6,' (Constraint energy)'/ @@ -1589,6 +1590,8 @@ C IF (dyn_ss_mask(i).and.dyn_ss_mask(j)) THEN call dyn_ssbond_ene(i,j,evdwij) evdw=evdw+evdwij + if (energy_dec) write (iout,'(a6,2i5,0pf7.3,a3)') + & 'evdw',i,j,evdwij,' ss' ELSE ind=ind+1 itypj=itype(j) @@ -3020,6 +3023,9 @@ C C Loop over i,i+2 and i,i+3 pairs of the peptide groups C do i=iturn3_start,iturn3_end +C if (itype(i).eq.21 .or. itype(i+1).eq.21 +C & .or. itype(i+2).eq.21 .or. itype(i+3).eq.21.or.itype(i+4).eq.21) +C & cycle dxi=dc(1,i) dyi=dc(2,i) dzi=dc(3,i) @@ -3035,6 +3041,10 @@ C num_cont_hb(i)=num_conti enddo do i=iturn4_start,iturn4_end +C if (itype(i).eq.21 .or. itype(i+1).eq.21 +C & .or. itype(i+2).eq.21 .or. itype(i+3).eq.21.or.itype(i+4).eq.21 +C & .or. itype(i+5).eq.21) +C & cycle dxi=dc(1,i) dyi=dc(2,i) dzi=dc(3,i) @@ -3053,6 +3063,8 @@ 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 +C if (itype(i).eq.21 .or. itype(i+1).eq.21 +C &.or.itype(i+2)) cycle dxi=dc(1,i) dyi=dc(2,i) dzi=dc(3,i) @@ -3065,6 +3077,8 @@ c c write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i) num_conti=num_cont_hb(i) do j=ielstart(i),ielend(i) +C if (itype(j).eq.21 .or. itype(j+1).eq.21 +C &.or.itype(j+2)) cycle call eelecij(i,j,ees,evdw1,eel_loc) enddo ! j num_cont_hb(i)=num_conti @@ -4277,9 +4291,15 @@ c write (iout,*) "i",i," ii",ii," iii",iii," jj",jj," jjj",jjj, c & dhpb(i),dhpb1(i),forcon(i) C 24/11/03 AL: SS bridges handled separately because of introducing a specific C distance and angle dependent SS bond potential. - if (ii.gt.nres .and. itype(iii).eq.1 .and. itype(jjj).eq.1) then +cmc if (ii.gt.nres .and. itype(iii).eq.1 .and. itype(jjj).eq.1) then +C 18/07/06 MC: Use the convention that the first nss pairs are SS bonds + if (.not.dyn_ss .and. i.le.nss) then +C 15/02/13 CC dynamic SSbond - additional check + if (ii.gt.nres + & .and. itype(iii).eq.1 .and. itype(jjj).eq.1) then call ssbond_ene(iii,jjj,eij) ehpb=ehpb+2*eij + endif cd write (iout,*) "eij",eij else if (ii.gt.nres .and. jj.gt.nres) then c Restraints from contact prediction @@ -4418,7 +4438,7 @@ c dscj_inv=dsc_inv(itypj) deltat12=om2-om1+2.0d0 cosphi=om12-om1*om2 eij=akcm*deltad*deltad+akth*(deltat1*deltat1+deltat2*deltat2) - & +akct*deltad*deltat12 + & +akct*deltad*deltat12+ebr & +v1ss*cosphi+v2ss*cosphi*cosphi+v3ss*cosphi*cosphi*cosphi c write(iout,*) i,j,"rij",rij,"d0cm",d0cm," akcm",akcm," akth",akth, c & " akct",akct," deltad",deltad," deltat",deltat1,deltat2, @@ -4769,6 +4789,8 @@ C logical lprn /.false./, lprn1 /.false./ etheta=0.0D0 do i=ithet_start,ithet_end + if ((itype(i-1).eq.ntyp1).or.(itype(i-2).eq.ntyp1).or. + &(itype(i).eq.ntyp1)) cycle dethetai=0.0d0 dephii=0.0d0 dephii1=0.0d0 @@ -4778,7 +4800,8 @@ C coskt(k)=dcos(k*theti2) sinkt(k)=dsin(k*theti2) enddo - if (i.gt.3) then +C if (i.gt.3) then + if (i.gt.3 .and. itype(i-3).ne.ntyp1) then #ifdef OSF phii=phi(i) if (phii.ne.phii) phii=150.0 @@ -4792,13 +4815,13 @@ C 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) 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 @@ -4813,7 +4836,7 @@ C enddo else phii1=0.0d0 - ityp3=nthetyp+1 + ityp3=ithetyp(itype(i)) do k=1,nsingle cosph2(k)=0.0d0 sinph2(k)=0.0d0 @@ -4919,8 +4942,8 @@ C enddo enddo 10 continue - if (lprn1) write (iout,'(i2,3f8.1,9h ethetai ,f10.5)') - & i,theta(i)*rad2deg,phii*rad2deg, + if (lprn1) write (iout,'(a4,i2,3f8.1,9h ethetai ,f10.5)') + & 'ebe', i,theta(i)*rad2deg,phii*rad2deg, & phii1*rad2deg,ethetai etheta=etheta+ethetai if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*dephii @@ -5945,18 +5968,22 @@ c lprn=.true. c write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor esccor=0.0D0 do i=itau_start,itau_end +C do i=42,42 esccor_ii=0.0D0 + if ((itype(i-2).eq.ntyp1).or.(itype(i-1).eq.ntyp1)) cycle isccori=isccortyp(itype(i-2)) isccori1=isccortyp(itype(i-1)) phii=phi(i) + cccc Added 9 May 2012 cc Tauangle is torsional engle depending on the value of first digit c(see comment below) cc Omicron is flat angle depending on the value of first digit c(see comment below) - +C print *,i,tauangle(1,i) - do intertyp=1,3 !intertyp +c do intertyp=1,3 !intertyp + do intertyp=2,2 !intertyp cc Added 09 May 2012 (Adasko) cc Intertyp means interaction type of backbone mainchain correlation: c 1 = SC...Ca...Ca...Ca @@ -5981,6 +6008,7 @@ c 3 = SC...Ca...Ca...SCi esccor=esccor+v1ij*cosphi+v2ij*sinphi gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi) enddo +C print *,i,tauangle(1,i),gloci gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci c write (iout,*) "WTF",intertyp,i,itype(i),v1ij*cosphi+v2ij*sinphi c &gloc_sc(intertyp,i-3,icg) @@ -5993,7 +6021,8 @@ c &gloc_sc(intertyp,i-3,icg) enddo !intertyp enddo c do i=1,nres -c write (iout,*) "W@T@F", gloc_sc(1,i,icg),gloc(i,icg) +c write (iout,*) "W@T@F", gloc_sc(1,i,icg),gloc_sc(2,i,icg), +c & gloc_sc(3,i,icg) c enddo return end