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Merge branch 'multichain' into lipid
[unres.git]
/
source
/
unres
/
src_MD-M
/
initialize_p.F
diff --git
a/source/unres/src_MD-M/initialize_p.F
b/source/unres/src_MD-M/initialize_p.F
index
c4baab2
..
7ee3e42
100644
(file)
--- a/
source/unres/src_MD-M/initialize_p.F
+++ b/
source/unres/src_MD-M/initialize_p.F
@@
-154,8
+154,10
@@
c call memmon_print_usage()
enddo
do i=1,ntyp
do j=1,ntyp
enddo
do i=1,ntyp
do j=1,ntyp
- aa(i,j)=0.0D0
- bb(i,j)=0.0D0
+ aa_aq(i,j)=0.0D0
+ bb_aq(i,j)=0.0D0
+ aa_lip(i,j)=0.0D0
+ bb_lip(i,j)=0.0D0
augm(i,j)=0.0D0
sigma(i,j)=0.0D0
r0(i,j)=0.0D0
augm(i,j)=0.0D0
sigma(i,j)=0.0D0
r0(i,j)=0.0D0
@@
-254,20
+256,30
@@
C Initialize the bridge arrays
jhpb(i)=0
enddo
C Initialize correlation arrays
jhpb(i)=0
enddo
C Initialize correlation arrays
- do i=-maxtor,maxtor
+ do i=1,maxres
do k=1,2
b1(k,i)=0.0
b2(k,i)=0.0
b1tilde(k,i)=0.0
c b2tilde(k,i)=0.0
do j=1,2
do k=1,2
b1(k,i)=0.0
b2(k,i)=0.0
b1tilde(k,i)=0.0
c b2tilde(k,i)=0.0
do j=1,2
+C CC(j,k,i)=0.0
+C Ctilde(j,k,i)=0.0
+C DD(j,k,i)=0.0
+C Dtilde(j,k,i)=0.0
+ EE(j,k,i)=0.0
+ enddo
+ enddo
+ enddo
+ do i=-maxtor,maxtor
+ do k=1,2
+ do j=1,2
CC(j,k,i)=0.0
Ctilde(j,k,i)=0.0
DD(j,k,i)=0.0
Dtilde(j,k,i)=0.0
CC(j,k,i)=0.0
Ctilde(j,k,i)=0.0
DD(j,k,i)=0.0
Dtilde(j,k,i)=0.0
- EE(j,k,i)=0.0
enddo
enddo
- enddo
+ enddo
enddo
C
C Initialize timing.
enddo
C
C Initialize timing.
@@
-1159,7
+1171,8
@@
c write (iout,*) "MPI_ROTAT2",MPI_ROTAT2
ibond_start=2
ibond_end=nres-1
ibondp_start=nnt
ibond_start=2
ibond_end=nres-1
ibondp_start=nnt
- ibondp_end=nct-1
+C ibondp_end=nct-1
+ ibondp_end=nct
ivec_start=1
ivec_end=nres-1
iset_start=3
ivec_start=1
ivec_end=nres-1
iset_start=3