From 269ceef4704dd323ebe98dfc1cf39f8bfe8e6f06 Mon Sep 17 00:00:00 2001 From: Adam Sieradzan Date: Tue, 4 Mar 2014 07:17:44 +0100 Subject: [PATCH] Drobna poprawka w gradiencie i wylaczenie pisania --- source/unres/src_MD-M/energy_p_new_barrier.F | 12 +++++++----- 1 file changed, 7 insertions(+), 5 deletions(-) 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 be38729..b0ef6b7 100644 --- a/source/unres/src_MD-M/energy_p_new_barrier.F +++ b/source/unres/src_MD-M/energy_p_new_barrier.F @@ -2252,7 +2252,7 @@ C C Compute the virtual-bond-torsional-angle dependent quantities needed C to calculate the el-loc multibody terms of various order. C - write(iout,*) 'nphi=',nphi,nres +c write(iout,*) 'nphi=',nphi,nres #ifdef PARMAT do i=ivec_start+2,ivec_end+2 #else @@ -3192,12 +3192,12 @@ C kkk=kkk+1 muij(kkk)=mu(k,i)*mu(l,j) #ifdef NEWCORR - gmuij1(kkk)=gtb1(k,i)*mu(l,j) + gmuij1(kkk)=gtb1(k,i+1)*mu(l,j) c write(iout,*) 'kkk=', gtb1(k,i)*mu(l,j),gtb1(k,i),k,i - gmuij2(kkk)=gUb2(k,i-1)*mu(l,j) - gmuji1(kkk)=mu(k,i)*gtb1(l,j) + gmuij2(kkk)=gUb2(k,i)*mu(l,j) + gmuji1(kkk)=mu(k,i)*gtb1(l,j+1) c write(iout,*) 'kkk=', gtb1(k,i)*mu(l,j),gtb1(l,j),l,j - gmuji2(kkk)=mu(k,i)*gUb2(l,j-1) + gmuji2(kkk)=mu(k,i)*gUb2(l,j) #endif enddo enddo @@ -3361,6 +3361,7 @@ cgrad endif endif ENDIF ! WCORR IF (wel_loc.gt.0.0d0) THEN +c if ((i.eq.8).and.(j.eq.14)) then C Contribution to the local-electrostatic energy coming from the i-j pair eel_loc_ij=a22*muij(1)+a23*muij(2)+a32*muij(3) & +a33*muij(4) @@ -3439,6 +3440,7 @@ C Remaining derivatives of eello gel_loc(l,j1)=gel_loc(l,j1)+aggj1(l,1)*muij(1)+ & aggj1(l,2)*muij(2)+aggj1(l,3)*muij(3)+aggj1(l,4)*muij(4) enddo +c endif ENDIF C Change 12/26/95 to calculate four-body contributions to H-bonding energy c if (j.gt.i+1 .and. num_conti.le.maxconts) then -- 1.7.9.5