projects
/
unres4.git
/ blobdiff
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
|
commitdiff
|
tree
raw
|
inline
| side by side
working martini
[unres4.git]
/
source
/
unres
/
MD.F90
diff --git
a/source/unres/MD.F90
b/source/unres/MD.F90
index
b0a54b7
..
bf993eb
100644
(file)
--- a/
source/unres/MD.F90
+++ b/
source/unres/MD.F90
@@
-2844,8
+2844,8
@@
call inertia_tensor
! Getting the potential energy and forces and velocities and accelerations
call vcm_vel(vcm)
call inertia_tensor
! Getting the potential energy and forces and velocities and accelerations
call vcm_vel(vcm)
-! write (iout,*) "velocity of the center of the mass:"
-! write (iout,*) (vcm(j),j=1,3)
+ write (iout,*) "velocity of the center of the mass:"
+ write (iout,*) (vcm(j),j=1,3)
do j=1,3
d_t(j,0)=d_t(j,0)-vcm(j)
enddo
do j=1,3
d_t(j,0)=d_t(j,0)-vcm(j)
enddo
@@
-4665,7
+4665,7
@@
summas=0.0d0
do i=nnt,nct
mnum=molnum(i)
summas=0.0d0
do i=nnt,nct
mnum=molnum(i)
- if ((mnum.ge.5).or.(mnum.eq.3))&
+ if ((mnum.gt.5).or.(mnum.eq.3))&
mp(mnum)=msc(itype(i,mnum),mnum)
if (i.lt.nct) then
summas=summas+mp(mnum)
mp(mnum)=msc(itype(i,mnum),mnum)
if (i.lt.nct) then
summas=summas+mp(mnum)
@@
-4673,11
+4673,11
@@
vcm(j)=vcm(j)+mp(mnum)*(vv(j)+0.5d0*d_t(j,i))
enddo
endif
vcm(j)=vcm(j)+mp(mnum)*(vv(j)+0.5d0*d_t(j,i))
enddo
endif
- if (mnum.ne.4) then
+! if (mnum.ne.4) then
amas=msc(iabs(itype(i,mnum)),mnum)
amas=msc(iabs(itype(i,mnum)),mnum)
- else
- amas=0.0d0
- endif
+! else
+! amas=0.0d0
+! endif
! amas=msc(iabs(itype(i)))
summas=summas+amas
! if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
! amas=msc(iabs(itype(i)))
summas=summas+amas
! if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
@@
-4695,7
+4695,7
@@
vv(j)=vv(j)+d_t(j,i)
enddo
enddo
vv(j)=vv(j)+d_t(j,i)
enddo
enddo
-!c write (iout,*) "vcm",(vcm(j),j=1,3)," summas",summas
+ write (iout,*) "vcm",(vcm(j),j=1,3)," summas",summas
do j=1,3
vcm(j)=vcm(j)/summas
enddo
do j=1,3
vcm(j)=vcm(j)/summas
enddo
@@
-5106,7
+5106,7
@@
vv(j)=vv(j)+d_t(j,i)
enddo
enddo
vv(j)=vv(j)+d_t(j,i)
enddo
enddo
-! write (iout,*) "vcm",(vcm(j),j=1,3)," summas",summas
+ write (iout,*) "vcm",(vcm(j),j=1,3)," summas",summas
do j=1,3
vcm(j)=vcm(j)/summas
enddo
do j=1,3
vcm(j)=vcm(j)/summas
enddo