X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fcluster%2Fwham%2Fsrc%2Fenergy_p_new.F;h=b3b3628fe02a11e18106ccc2951f6c9aaa5240bf;hb=c358637b84ca9f64f98d5205fe35dfbc916cbe61;hp=773ceddf7e870d9213a3fe2db61e37e396ef1101;hpb=e2a7d87fd2b13b002622c7dbe2b1fe94e2ad4da4;p=unres.git

diff --git a/source/cluster/wham/src/energy_p_new.F b/source/cluster/wham/src/energy_p_new.F
index 773cedd..b3b3628 100644
--- a/source/cluster/wham/src/energy_p_new.F
+++ b/source/cluster/wham/src/energy_p_new.F
@@ -3360,8 +3360,11 @@ c          if (dih_diff(i,k).gt.3.14159) dih_diff(i,k)=
 c     &                                   -(6.28318-dih_diff(i,k))
 c          if (dih_diff(i,k).lt.-3.14159) dih_diff(i,k)=
 c     &                                   6.28318+dih_diff(i,k)
-
+#ifdef OLD_DIHED
           kat3=-0.5d0*dih_diff(k)**2*sigma_dih(k,i) ! waga_angle rmvd from Gaussian argument
+#else
+          kat3=(dcos(dih_diff(k))-1)*sigma_dih(k,i)
+#endif
 c         kat3=-0.5d0*waga_angle*dih_diff(k)**2*sigma_dih(k,i)
           gdih(k)=dexp(kat3)
           kat2=kat2+gdih(k)
@@ -3389,7 +3392,11 @@ c ----------------------------------------------------------------------
         sum_gdih=kat2
         sum_sgdih=0.0d0
         do k=1,constr_homology
+#ifdef OLD_DIHED
           sgdih=-gdih(k)*dih_diff(k)*sigma_dih(k,i)  ! waga_angle rmvd
+#else
+          sgdih=-gdih(k)*dsin(dih_diff(k))*sigma_dih(k,i)
+#endif
 c         sgdih=-gdih(k)*dih_diff(k)*sigma_dih(k,i)*waga_angle
           sum_sgdih=sum_sgdih+sgdih
         enddo