From: Cezary Czaplewski Date: Thu, 28 Jan 2016 10:11:25 +0000 (+0100) Subject: correction - adding ehomology_constr X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=commitdiff_plain;h=de23d8e8b24537c36712f253d5820dbff8607f89;hp=492f3c20a31cc1bda0d2079f9a4da6a459284622;p=unres.git correction - adding ehomology_constr --- diff --git a/source/wham/src/DIMENSIONS b/source/wham/src/DIMENSIONS index f5438bc..a7695ff 100644 --- a/source/wham/src/DIMENSIONS +++ b/source/wham/src/DIMENSIONS @@ -142,4 +142,4 @@ C Maximum number of terms in SC bond-stretching potential parameter (maxbondterm=3) C Maximum number of templates in homology-modeling restraints integer max_template - parameter(max_template=19) + parameter(max_template=25) diff --git a/source/wham/src/energy_p_new.F b/source/wham/src/energy_p_new.F index 5041712..5cfdcce 100644 --- a/source/wham/src/energy_p_new.F +++ b/source/wham/src/energy_p_new.F @@ -133,7 +133,7 @@ c write (iout,*) "ft(6)",fact(6)," evdw",evdw," evdw_t",evdw_t & +wcorr6*fact(5)*ecorr6+wturn4*fact(3)*eello_turn4 & +wturn3*fact(2)*eello_turn3+wturn6*fact(5)*eturn6 & +wel_loc*fact(2)*eel_loc+edihcnstr+wtor_d*fact(2)*etors_d - & +wbond*estr+wsccor*fact(1)*esccor!+ehomology_constr + & +wbond*estr+wsccor*fact(1)*esccor+ehomology_constr & +wdfa_dist*edfadis+wdfa_tor*edfator+wdfa_nei*edfanei & +wdfa_beta*edfabet #else @@ -144,7 +144,7 @@ c write (iout,*) "ft(6)",fact(6)," evdw",evdw," evdw_t",evdw_t & +wcorr6*fact(5)*ecorr6+wturn4*fact(3)*eello_turn4 & +wturn3*fact(2)*eello_turn3+wturn6*fact(5)*eturn6 & +wel_loc*fact(2)*eel_loc+edihcnstr+wtor_d*fact(2)*etors_d - & +wbond*estr+wsccor*fact(1)*esccor!+ehomology_constr + & +wbond*estr+wsccor*fact(1)*esccor+ehomology_constr & +wdfa_dist*edfadis+wdfa_tor*edfator+wdfa_nei*edfanei & +wdfa_beta*edfabet #endif