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Merge branch 'lipid' into AFM
[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
5402971
..
ee55c93
100644
(file)
--- a/
source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/
source/unres/src_MD-M/energy_p_new_barrier.F
@@
-2780,6
+2780,17
@@
c write(iout,*) 'b1=',b1(1,i-2)
c write (iout,*) 'theta=', theta(i-1)
enddo
#else
c write (iout,*) 'theta=', theta(i-1)
enddo
#else
+ if (i.gt. nnt+2 .and. i.lt.nct+2) then
+ iti = itortyp(itype(i-2))
+ else
+ iti=ntortyp+1
+ endif
+c if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then
+ if (i.gt. nnt+1 .and. i.lt.nct+1) then
+ iti1 = itortyp(itype(i-1))
+ else
+ iti1=ntortyp+1
+ endif
b1(1,i-2)=b(3,iti)
b1(2,i-2)=b(5,iti)
b2(1,i-2)=b(2,iti)
b1(1,i-2)=b(3,iti)
b1(2,i-2)=b(5,iti)
b2(1,i-2)=b(2,iti)
@@
-2934,6
+2945,7
@@
c if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then
do k=1,2
mu(k,i-2)=Ub2(k,i-2)+b1(k,i-1)
enddo
do k=1,2
mu(k,i-2)=Ub2(k,i-2)+b1(k,i-1)
enddo
+C write (iout,*) 'mumu',i,b1(1,i-1),Ub2(1,i-2)
c write (iout,*) 'mu ',mu(:,i-2),i-2
cd write (iout,*) 'mu1',mu1(:,i-2)
cd write (iout,*) 'mu2',mu2(:,i-2)
c write (iout,*) 'mu ',mu(:,i-2),i-2
cd write (iout,*) 'mu1',mu1(:,i-2)
cd write (iout,*) 'mu2',mu2(:,i-2)
@@
-4151,7
+4163,7
@@
C Contribution to the local-electrostatic energy coming from the i-j pair
& +a33*muij(4)
c write (iout,*) 'i',i,' j',j,itype(i),itype(j),
c & ' eel_loc_ij',eel_loc_ij
& +a33*muij(4)
c write (iout,*) 'i',i,' j',j,itype(i),itype(j),
c & ' eel_loc_ij',eel_loc_ij
-c write(iout,*) 'muije=',muij(1),muij(2),muij(3),muij(4)
+C write(iout,*) 'muije=',i,j,muij(1),muij(2),muij(3),muij(4)
C Calculate patrial derivative for theta angle
#ifdef NEWCORR
geel_loc_ij=a22*gmuij1(1)
C Calculate patrial derivative for theta angle
#ifdef NEWCORR
geel_loc_ij=a22*gmuij1(1)