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correction of gamsc
[unres4.git]
/
source
/
unres
/
MD.f90
diff --git
a/source/unres/MD.f90
b/source/unres/MD.f90
index
848702b
..
82ecbe8
100644
(file)
--- a/
source/unres/MD.f90
+++ b/
source/unres/MD.f90
@@
-694,8
+694,8
@@
mnum=molnum(i)
iti=iabs(itype(i,mnum))
! if (itype(i,1).ne.10 .and. itype(i,1).ne.ntyp1) then
mnum=molnum(i)
iti=iabs(itype(i,mnum))
! if (itype(i,1).ne.10 .and. itype(i,1).ne.ntyp1) then
- if (itype(i,1).ne.10 .and. itype(i,mnum).ne.ntyp1_molec(mnum)&
- .and.(mnum.ne.5)) then
+ if (itype(i,1).eq.10 .or. itype(i,mnum).eq.ntyp1_molec(mnum)&
+ .or.(mnum.eq.5)) then
do j=1,3
v(j)=incr(j)
enddo
do j=1,3
v(j)=incr(j)
enddo
@@
-2913,8
+2913,8
@@
mnum=molnum(i)
iti=iabs(itype(i,mnum))
! if (itype(i,1).ne.10 .and. itype(i,1).ne.ntyp1) then
mnum=molnum(i)
iti=iabs(itype(i,mnum))
! if (itype(i,1).ne.10 .and. itype(i,1).ne.ntyp1) then
- if (itype(i,1).ne.10 .and. itype(i,mnum).ne.ntyp1_molec(mnum)&
- .and.(mnum.ne.5)) then
+ if (itype(i,1).eq.10 .or. itype(i,mnum).eq.ntyp1_molec(mnum)&
+ .or.(mnum.eq.5)) then
j=ii+3
else
j=ii+6
j=ii+3
else
j=ii+6
@@
-2984,8
+2984,8
@@
do i=nnt,nct
! if (itype(i,1).eq.10) then
mnum=molnum(i)
do i=nnt,nct
! if (itype(i,1).eq.10) then
mnum=molnum(i)
- if (itype(i,1).ne.10 .and. itype(i,mnum).ne.ntyp1_molec(mnum)&
- .and.(mnum.ne.5))
+ if (itype(i,1).eq.10 .or. itype(i,mnum).eq.ntyp1_molec(mnum)&
+ .or.(mnum.eq.5))
do j=1,3
d_t(j,i)=d_t(j,i+1)-d_t(j,i)
enddo
do j=1,3
d_t(j,i)=d_t(j,i+1)-d_t(j,i)
enddo
@@
-5097,7
+5097,7
@@
! Load the friction coefficients corresponding to side chains
m=nct-nnt
ind=0
! Load the friction coefficients corresponding to side chains
m=nct-nnt
ind=0
- do j=1,5
+ do j=1,2
gamsc(ntyp1_molec(j),j)=1.0d0
enddo
do i=nnt,nct
gamsc(ntyp1_molec(j),j)=1.0d0
enddo
do i=nnt,nct