From: Cezary Czaplewski Date: Sat, 6 Jun 2020 15:06:55 +0000 (+0200) Subject: Adam's cluster & unres corrections X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=commitdiff_plain;h=759e26746fc72e8e68ea50876d49a138c56c6814;p=unres.git Adam's cluster & unres corrections --- diff --git a/source/cluster/wham/src-HCD/energy_p_new.F b/source/cluster/wham/src-HCD/energy_p_new.F index 119bad6..db2e043 100644 --- a/source/cluster/wham/src-HCD/energy_p_new.F +++ b/source/cluster/wham/src-HCD/energy_p_new.F @@ -2899,7 +2899,7 @@ C fac_shield(i)=0.4 C fac_shield(j)=0.6 endif eel_loc_ij=eel_loc_ij - & *fac_shield(i)*fac_shield(j) + & *fac_shield(i)*fac_shield(j)*sss if (energy_dec) write (iout,'(a6,2i5,0pf7.3)') & 'eelloc',i,j,eel_loc_ij c if (eel_loc_ij.ne.0) diff --git a/source/unres/src-HCD-5D/energy_p_new_barrier.F b/source/unres/src-HCD-5D/energy_p_new_barrier.F index 3f5429d..2c701ca 100644 --- a/source/unres/src-HCD-5D/energy_p_new_barrier.F +++ b/source/unres/src-HCD-5D/energy_p_new_barrier.F @@ -2308,6 +2308,12 @@ C Calculate gradient components. fac=rij*fac-2*expon*rrij*e_augm fac=fac+(evdwij+e_augm)*sssgrad/sss*rij C Calculate the radial part of the gradient + gg_lipi(3)=eps1*(eps2rt*eps2rt) + & *(eps3rt*eps3rt)*sss/2.0d0*(faclip*faclip* + & (aa_lip(itypi,itypj)-aa_aq(itypi,itypj)) + & +faclip*(bb_lip(itypi,itypj)-bb_aq(itypi,itypj))) + gg_lipj(3)=ssgradlipj*gg_lipi(3) + gg_lipi(3)=gg_lipi(3)*ssgradlipi gg(1)=xj*fac gg(2)=yj*fac gg(3)=zj*fac diff --git a/source/unres/src-HCD-5D/readrtns_CSA.F b/source/unres/src-HCD-5D/readrtns_CSA.F index d76b29e..f120ec7 100644 --- a/source/unres/src-HCD-5D/readrtns_CSA.F +++ b/source/unres/src-HCD-5D/readrtns_CSA.F @@ -1215,6 +1215,8 @@ c write (iout,*) "After read_dist_constr nhpb",nhpb C endif +c write (iout,*) "iranconf",iranconf," extconf",extconf, +c & " start_from_models",start_from_model if (indpdb.eq.0 .and. modecalc.ne.2 .and. modecalc.ne.4 & .and. modecalc.ne.8 .and. modecalc.ne.9 .and. & modecalc.ne.10) then @@ -3053,7 +3055,8 @@ c double precision, dimension (max_template,maxres) :: rescore2 double precision, dimension (max_template,maxres) :: rescore3 double precision distal - character*24 pdbfile,tpl_k_rescore + character*24 tpl_k_rescore + character*256 pdbfile c ----------------------------------------------------------------- c Reading multiple PDB ref structures and calculation of retraints c not using pre-computed ones stored in files model_ki_{dist,angle} @@ -3132,6 +3135,7 @@ c do k=1,constr_homology read(inp,'(a)') pdbfile + pdbfiles_chomo(k)=pdbfile if(me.eq.king .or. .not. out1file) & write (iout,'(a,5x,a)') 'HOMOL: Opening PDB file', & pdbfile(:ilen(pdbfile)) @@ -3636,7 +3640,8 @@ c double precision rescore_tmp,x12,y12,z12,rescore2_tmp double precision, dimension (max_template,maxres) :: rescore double precision, dimension (max_template,maxres) :: rescore2 - character*24 pdbfile,tpl_k_rescore + character*24 tpl_k_rescore + character*256 pdbfile c c For new homol impl @@ -3655,6 +3660,7 @@ c Read pdb files read(ientin,'(a)') pdbfile write (iout,'(a,5x,a)') 'KLAPAUCJUSZ: Opening PDB file', & pdbfile(:ilen(pdbfile)) + pdbfiles_chomo(k)=pdbfile open(ipdbin,file=pdbfile,status='old',err=33) goto 34 33 write (iout,'(a,5x,a)') 'Error opening PDB file',