projects
/
unres.git
/ blobdiff
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
|
commitdiff
|
tree
raw
|
inline
| side by side
multichain cleaning output
[unres.git]
/
source
/
unres
/
src_MD-M
/
MD_A-MTS.F
diff --git
a/source/unres/src_MD-M/MD_A-MTS.F
b/source/unres/src_MD-M/MD_A-MTS.F
index
deef97c
..
ae11faf
100644
(file)
--- a/
source/unres/src_MD-M/MD_A-MTS.F
+++ b/
source/unres/src_MD-M/MD_A-MTS.F
@@
-1633,7
+1633,7
@@
c Removing the velocity of the center of mass
enddo
enddo
endif
enddo
enddo
endif
- call chainbuild
+c call chainbuild_cart
write (iout,*) "PREMINIM ",preminim
if(iranconf.ne.0 .or. preminim) then
if (overlapsc) then
write (iout,*) "PREMINIM ",preminim
if(iranconf.ne.0 .or. preminim) then
if (overlapsc) then
@@
-1700,11
+1700,11
@@
c Removing the velocity of the center of mass
& "Time step reduced to",d_time,
& " because of too large initial acceleration."
endif
& "Time step reduced to",d_time,
& " because of too large initial acceleration."
endif
-C if(me.eq.king.or..not.out1file)then
-C write(iout,*) "Potential energy and its components"
-C call enerprint(potEcomp)
+ if(me.eq.king.or..not.out1file)then
+ write(iout,*) "Potential energy and its components"
+ call enerprint(potEcomp)
c write(iout,*) (potEcomp(i),i=0,n_ene)
c write(iout,*) (potEcomp(i),i=0,n_ene)
-C endif
+ endif
potE=potEcomp(0)-potEcomp(20)
totE=EK+potE
itime=0
potE=potEcomp(0)-potEcomp(20)
totE=EK+potE
itime=0