X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc-M%2Fenergy_p_new.F;h=752f02eda871067a7cb77bcb6434537f1a3e1992;hb=1c1896894e1ff9450f7529dd8678c76cc62faf22;hp=7217542b604fb7236557707fe99542d61f5cc2f6;hpb=a4f594bc7dda8c1341d22f69e65ca8f8502a6642;p=unres.git diff --git a/source/wham/src-M/energy_p_new.F b/source/wham/src-M/energy_p_new.F index 7217542..752f02e 100644 --- a/source/wham/src-M/energy_p_new.F +++ b/source/wham/src-M/energy_p_new.F @@ -3330,8 +3330,8 @@ C & AKSC(1,iti),AKSC(1,iti)*diff*diff usum=usum+uprod1 usumsqder=usumsqder+ud(j)*uprod2 enddo - write (iout,*) i,iti,vbld(i+nres),(vbldsc0(j,iti), - & AKSC(j,iti),abond0(j,iti),u(j),j=1,nbi) +c write (iout,*) i,iti,vbld(i+nres),(vbldsc0(j,iti), +c & AKSC(j,iti),abond0(j,iti),u(j),j=1,nbi) estr=estr+uprod/usum do j=1,3 gradbx(j,i)=usumsqder/(usum*usum)*dc(j,i+nres)/vbld(i+nres)