X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Fenergy_p_new_barrier.F;h=23aafae824958a2e51b6659a3d3cfed63c058630;hb=1e3c2bda475e5d4031b8dab868bb8bf379a9e388;hp=c8acad2e374d0209c6787eb82185b4a1bbc3b67e;hpb=a1bbedcfb50a59f5ae082fe9016af63119b205cc;p=unres.git diff --git a/source/unres/src_MD-M/energy_p_new_barrier.F b/source/unres/src_MD-M/energy_p_new_barrier.F index c8acad2..23aafae 100644 --- a/source/unres/src_MD-M/energy_p_new_barrier.F +++ b/source/unres/src_MD-M/energy_p_new_barrier.F @@ -4787,7 +4787,7 @@ C YES vbldpDUM is the equlibrium length of spring for Dummy atom C NO vbldp0 is the equlibrium lenght of spring for peptide group diff = vbld(i)-vbldp0 endif - if (energy_dec) write (iout,'(a7,i5,4f7.3)') + 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 @@ -4806,7 +4806,7 @@ c nbi=nbondterm(iti) if (nbi.eq.1) then diff=vbld(i+nres)-vbldsc0(1,iti) - if (energy_dec) write (iout,*) + if (energy_dec) write (iout,*) & "estr sc",i,iti,vbld(i+nres),vbldsc0(1,iti),diff, & AKSC(1,iti),AKSC(1,iti)*diff*diff estr=estr+0.5d0*AKSC(1,iti)*diff*diff