From d4c545ab7e7b0f82774654c089c8f879c5edc0a7 Mon Sep 17 00:00:00 2001 From: Adam Sieradzan Date: Wed, 21 Oct 2015 18:13:45 +0200 Subject: [PATCH] sprawdzenie shieldingu --- source/unres/src_MD-M/energy_p_new_barrier.F | 7 ++++++- 1 file changed, 6 insertions(+), 1 deletion(-) diff --git a/source/unres/src_MD-M/energy_p_new_barrier.F b/source/unres/src_MD-M/energy_p_new_barrier.F index ee55c93..82d6a3f 100644 --- a/source/unres/src_MD-M/energy_p_new_barrier.F +++ b/source/unres/src_MD-M/energy_p_new_barrier.F @@ -3728,7 +3728,8 @@ cd & xmedi,ymedi,zmedi,xj,yj,zj write (iout,'(a6,2i5,0pf7.3,2i5,2e11.3)') &'evdw1',i,j,evdwij &,iteli,itelj,aaa,evdw1 - write (iout,'(a6,2i5,0pf7.3)') 'ees',i,j,eesij + write (iout,'(a6,2i5,0pf7.3,2f8.3)') 'ees',i,j,eesij, + &fac_shield(i),fac_shield(j) endif C @@ -10776,6 +10777,10 @@ C now costhet_grad & /VSolvSphere_div C now the gradient... C grad_shield is gradient of Calfa for peptide groups +C write(iout,*) "shield_compon",i,k,VSolvSphere,scale_fac_dist, +C & costhet,cosphi +C write(iout,*) "cosphi_compon",i,k,pep_side0pept_group, +C & dist_pep_side,dist_side_calf,c(1,k+nres),c(1,k),itype(k) do j=1,3 grad_shield(j,i)=grad_shield(j,i) C gradient po skalowaniu -- 1.7.9.5