From: Cezary Czaplewski <czarek@chem.univ.gda.pl>
Date: Tue, 24 Apr 2018 12:42:39 +0000 (+0200)
Subject: HOMOL new dihed constrain cos function
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=commitdiff_plain;h=e2a7d87fd2b13b002622c7dbe2b1fe94e2ad4da4;hp=9ae8ee5cf9fc01ccc83a4930bf2db2d77802755e;p=unres.git

HOMOL new dihed constrain cos function
---

diff --git a/source/unres/src_MD/energy_p_new_barrier.F b/source/unres/src_MD/energy_p_new_barrier.F
index e7611c4..7e042b9 100644
--- a/source/unres/src_MD/energy_p_new_barrier.F
+++ b/source/unres/src_MD/energy_p_new_barrier.F
@@ -6288,8 +6288,11 @@ 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) ! waga_angle rmvd from Gaussian argument
+#endif
 c         kat3=-0.5d0*waga_angle*dih_diff(k)**2*sigma_dih(k,i)
           gdih(k)=dexp(kat3)
           kat2=kat2+gdih(k)
@@ -6316,7 +6319,11 @@ 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)  ! waga_angle rmvd
+#endif
 c         sgdih=-gdih(k)*dih_diff(k)*sigma_dih(k,i)*waga_angle
           sum_sgdih=sum_sgdih+sgdih
         enddo