From 19b93d89d28ac277dfba01e4e368f858db487cef Mon Sep 17 00:00:00 2001 From: Adam Sieradzan Date: Thu, 27 Apr 2017 10:01:13 +0200 Subject: [PATCH] changes for ees working (no split mode) --- source/unres/energy.f90 | 15 +++++++++------ 1 file changed, 9 insertions(+), 6 deletions(-) diff --git a/source/unres/energy.f90 b/source/unres/energy.f90 index 197ca8c..d9e28e6 100644 --- a/source/unres/energy.f90 +++ b/source/unres/energy.f90 @@ -2948,9 +2948,10 @@ ! ! Radial derivatives. First process both termini of the fragment (i,j) ! - ggg(1)=facel*xj - ggg(2)=facel*yj - ggg(3)=facel*zj + ggg(1)=facel*xj+sss_ele_grad*rmij*eesij*xj + ggg(2)=facel*yj+sss_ele_grad*rmij*eesij*yj + ggg(3)=facel*zj+sss_ele_grad*rmij*eesij*zj + ! do k=1,3 ! ghalf=0.5D0*ggg(k) ! gelc(k,i)=gelc(k,i)+ghalf @@ -3046,7 +3047,7 @@ !d print '(2i3,2(3(1pd14.5),3x))',i,j,(dcosb(k),k=1,3), !d & (dcosg(k),k=1,3) do k=1,3 - ggg(k)=ecosb*dcosb(k)+ecosg*dcosg(k) + ggg(k)=(ecosb*dcosb(k)+ecosg*dcosg(k))*sss_ele_cut enddo ! do k=1,3 ! ghalf=0.5D0*ggg(k) @@ -3065,10 +3066,12 @@ do k=1,3 gelc(k,i)=gelc(k,i) & +(ecosa*(dc_norm(k,j)-cosa*dc_norm(k,i)) & - + ecosb*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1) + + ecosb*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)& + *sss_ele_cut gelc(k,j)=gelc(k,j) & +(ecosa*(dc_norm(k,i)-cosa*dc_norm(k,j)) & - + ecosg*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1) + + ecosg*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)& + *sss_ele_cut gelc_long(k,j)=gelc_long(k,j)+ggg(k) gelc_long(k,i)=gelc_long(k,i)-ggg(k) enddo -- 1.7.9.5