From e2a7d87fd2b13b002622c7dbe2b1fe94e2ad4da4 Mon Sep 17 00:00:00 2001 From: Cezary Czaplewski Date: Tue, 24 Apr 2018 14:42:39 +0200 Subject: [PATCH] HOMOL new dihed constrain cos function --- source/unres/src_MD/energy_p_new_barrier.F | 9 ++++++++- 1 file changed, 8 insertions(+), 1 deletion(-) 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 -- 1.7.9.5