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Drobna poprawka w gradiencie i wylaczenie pisania
[unres.git]
/
source
/
unres
/
src_MD-M
/
energy_p_new_barrier.F
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
(file)
--- 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
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
#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
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
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
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
#endif
enddo
enddo
@@
-3361,6
+3361,7
@@
cgrad endif
endif
ENDIF ! WCORR
IF (wel_loc.gt.0.0d0) THEN
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)
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
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
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