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nss*ebr removed
[unres.git]
/
source
/
wham
/
src-M
/
energy_p_new.F
diff --git
a/source/wham/src-M/energy_p_new.F
b/source/wham/src-M/energy_p_new.F
index
e4a2a9e
..
beae087
100644
(file)
--- a/
source/wham/src-M/energy_p_new.F
+++ b/
source/wham/src-M/energy_p_new.F
@@
-107,7
+107,7
@@
c write (iout,*) "ft(6)",fact(6)," evdw",evdw," evdw_t",evdw_t
etot=wsc*(evdw+fact(6)*evdw_t)+wscp*evdw2+welec*fact(1)*ees
& +wvdwpp*evdw1
& +wang*ebe+wtor*fact(1)*etors+wscloc*escloc
etot=wsc*(evdw+fact(6)*evdw_t)+wscp*evdw2+welec*fact(1)*ees
& +wvdwpp*evdw1
& +wang*ebe+wtor*fact(1)*etors+wscloc*escloc
- & +wstrain*ehpb+nss*ebr+wcorr*fact(3)*ecorr+wcorr5*fact(4)*ecorr5
+ & +wstrain*ehpb+wcorr*fact(3)*ecorr+wcorr5*fact(4)*ecorr5
& +wcorr6*fact(5)*ecorr6+wturn4*fact(3)*eello_turn4
& +wturn3*fact(2)*eello_turn3+wturn6*fact(5)*eturn6
& +wel_loc*fact(2)*eel_loc+edihcnstr+wtor_d*fact(2)*etors_d
& +wcorr6*fact(5)*ecorr6+wturn4*fact(3)*eello_turn4
& +wturn3*fact(2)*eello_turn3+wturn6*fact(5)*eturn6
& +wel_loc*fact(2)*eel_loc+edihcnstr+wtor_d*fact(2)*etors_d
@@
-116,7
+116,7
@@
c write (iout,*) "ft(6)",fact(6)," evdw",evdw," evdw_t",evdw_t
etot=wsc*(evdw+fact(6)*evdw_t)+wscp*evdw2
& +welec*fact(1)*(ees+evdw1)
& +wang*ebe+wtor*fact(1)*etors+wscloc*escloc
etot=wsc*(evdw+fact(6)*evdw_t)+wscp*evdw2
& +welec*fact(1)*(ees+evdw1)
& +wang*ebe+wtor*fact(1)*etors+wscloc*escloc
- & +wstrain*ehpb+nss*ebr+wcorr*fact(3)*ecorr+wcorr5*fact(4)*ecorr5
+ & +wstrain*ehpb+wcorr*fact(3)*ecorr+wcorr5*fact(4)*ecorr5
& +wcorr6*fact(5)*ecorr6+wturn4*fact(3)*eello_turn4
& +wturn3*fact(2)*eello_turn3+wturn6*fact(5)*eturn6
& +wel_loc*fact(2)*eel_loc+edihcnstr+wtor_d*fact(2)*etors_d
& +wcorr6*fact(5)*ecorr6+wturn4*fact(3)*eello_turn4
& +wturn3*fact(2)*eello_turn3+wturn6*fact(5)*eturn6
& +wel_loc*fact(2)*eel_loc+edihcnstr+wtor_d*fact(2)*etors_d
@@
-819,8
+819,8
@@
C
IF (dyn_ss_mask(i).and.dyn_ss_mask(j)) THEN
call dyn_ssbond_ene(i,j,evdwij)
evdw=evdw+evdwij
IF (dyn_ss_mask(i).and.dyn_ss_mask(j)) THEN
call dyn_ssbond_ene(i,j,evdwij)
evdw=evdw+evdwij
- write (iout,'(a6,2i5,0pf7.3,a3)')
- & 'evdw',i,j,evdwij,' ss'
+ write (iout,'(a6,2i5,0pf7.3,a3,2f10.3)')
+ & 'evdw',i,j,evdwij,' ss',evdw,evdw_t
C triple bond artifac removal
do k=j+1,iend(i,iint)
C search over all next residues
C triple bond artifac removal
do k=j+1,iend(i,iint)
C search over all next residues
@@
-831,8
+831,8
@@
C write(iout,*) 'k=',k
C call the energy function that removes the artifical triple disulfide
C bond the soubroutine is located in ssMD.F
evdw=evdw+evdwij
C call the energy function that removes the artifical triple disulfide
C bond the soubroutine is located in ssMD.F
evdw=evdw+evdwij
- write (iout,'(a6,2i5,0pf7.3,a3)')
- & 'evdw',i,j,evdwij,'tss'
+ write (iout,'(a6,2i5,0pf7.3,a3,2f10.3)')
+ & 'evdw',i,j,evdwij,'tss',evdw,evdw_t
endif!dyn_ss_mask(k)
enddo! k
ELSE
endif!dyn_ss_mask(k)
enddo! k
ELSE
@@
-929,6
+929,7
@@
C Calculate the radial part of the gradient
C Calculate angular part of the gradient.
call sc_grad
endif
C Calculate angular part of the gradient.
call sc_grad
endif
+ write(iout,*) "partial sum", evdw, evdw_t
ENDIF ! dyn_ss
enddo ! j
enddo ! iint
ENDIF ! dyn_ss
enddo ! j
enddo ! iint