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Merge branch 'release-4-5-patches' of git@git.gromacs.org:gromacs into release-4...
2011-04-04
David va
n
de
r
Spoel
Me
r
ge branch 'release-4-
5
-patches
'
of git@
g
it
.
gromacs
.
.
.
commit
|
commitdiff
|
tree
2011-04-04
David va
n
der Spoel
R
emoved superfluous file
.
commit
|
commitdiff
|
tree
2011-04-04
Dav
i
d van der Spoel
Made
n
ew programs
c
ompile with gcc -pedantic
.
commit
|
commitdiff
|
tree
2011-04-04
Davi
d
van der Spoel
Added 1 analysis
tool
manual
.
commit
|
commitdiff
|
tree
2011-04-04
David van der Spoel
Merge branch 'release-4-5
-
patches' in
t
o orderparm
commit
|
commitdiff
|
tree
2011-04-04
D
a
vid van de
r
Spoel
L
a
test f
i
xes fro
m
Bjorn Steen S
a
ethre
commit
|
commitdiff
|
tree
2011-03-24
D
a
v
id
van
d
er
S
poe
l
Ad
d
ed Bjorn's c
o
d
e
,
i
mplemented runn
i
n
g average filtering
.
commit
|
commitdiff
|
tree
2011-03-05
Davi
d
v
an de
r
Spoel
Merge branch 'r
e
lea
s
e-4-5-pat
c
he
s
'
o
f git@git
.
g
r
om
a
cs
.
.
.
commit
|
commitdiff
|
tree
2011-03-05
David van der
S
poel
Fixed S
E
GV i
n
eneconv wh
e
n us
i
ng
the -e
f
lag
.
commit
|
commitdiff
|
tree
2011-01-30
Da
v
id van
der Spoel
F
ixed more PBC and indexi
n
g stu
f
f
.
commit
|
commitdiff
|
tree
2011-01-30
D
avid van der Sp
o
e
l
F
i
xed typo
.
commit
|
commitdiff
|
tree
2011-01-30
D
a
v
i
d va
n
der Spoel
Merge branch 'release-4-5-patches'
i
nto orderparm
commit
|
commitdiff
|
tree
2011-01-29
D
a
vid
v
an der
S
p
oel
Merge branch
'release-4-5-patches' of git@
g
it
.
gromacs
.
.
.
commit
|
commitdiff
|
tree
2011-01-29
David v
a
n der Spoel
Ad
d
ed code in g_nmeig to compute the quantum correct
i
ons
.
.
.
commit
|
commitdiff
|
tree
2011-01-26
David
v
a
n
d
er Spoel
Merge branch
'relea
s
e-4-5-patche
s
' of git@git
.
gro
m
acs
.
.
.
commit
|
commitdiff
|
tree
2010-12-26
Dav
i
d van der Spoel
Merge branch 'release-
4
-
5
-
patc
h
e
s
' of g
i
t@git
.
gromacs
.
.
.
commit
|
commitdiff
|
tree
2010-12-25
David van d
e
r Spoel
Added warn
i
ng
i
n g_dipoles
commit
|
commitdiff
|
tree
2010-12-09
David van
der Spoel
Added f
a
tal erro
r
for when people
u
s
e
ene
r
gy files
.
.
.
commit
|
commitdiff
|
tree
2010-11-26
David van d
e
r Spoel
Fix
e
d
SEGV bug
in g
_
sham
.
commit
|
commitdiff
|
tree
2010-11-02
David v
a
n der Spoel
F
i
xed bug 608 by th
r
o
w
ing
a
f
atal error
in
g
rompp
.
commit
|
commitdiff
|
tree
2010-10-07
Da
v
id van der Spoel
Fixed compilat
i
on issues
with C99 co
m
patibili
t
y
.
commit
|
commitdiff
|
tree
2010-10-07
D
avi
d
v
a
n der S
p
oel
Fixes
and
s
ma
l
l additions to g_w
h
a
m
,
d
u
e to Joche
n
.
.
.
commit
|
commitdiff
|
tree
2010-09-25
David v
a
n der Spoel
Added
software-related
q
u
ote
commit
|
commitdiff
|
tree
2010-09-20
David va
n
der Spoe
l
Merge branch '
r
elease-4-5-
p
atche
s
' of git@git
.
gromac
s
.
.
.
commit
|
commitdiff
|
tree
2010-09-20
D
avi
d
van der S
p
oel
Fix
e
d bu
g
http://bugzilla
.
gromacs
.
o
r
g/show_bug
.
c
gi
.
.
.
commit
|
commitdiff
|
tree
2010-07-14
David v
a
n d
e
r
S
poel
Fixe
d
bug
4
67 realting
t
o
p
db2gmx o
u
t
p
ut of the wat
e
r
.
.
.
commit
|
commitdiff
|
tree
2010-07-14
David van der Spoel
Add
e
d citation for scattering f
a
c
t
ors
.
Used in g_rdf
.
.
.
commit
|
commitdiff
|
tree
2010-07-14
David
v
a
n
der Spoel
Added more at
o
m
s
to the
s
c
a
tt
e
r
i
ng factor da
t
a file
.
commit
|
commitdiff
|
tree
2010-07-12
Davi
d
va
n
der
Spoel
M
e
r
g
e branch '
m
aster' of git@git
.
gromacs
.
o
rg:gr
o
m
acs
commit
|
commitdiff
|
tree
2010-07-12
D
avi
d
van der Spoe
l
Added initial
i
zation of pbc struct in genborn
.
c
.
commit
|
commitdiff
|
tree
2010-07-09
David
v
a
n
der Spoel
A
dded initializat
i
on
o
f pbc st
r
ucture before
c
al
c
_gb_forces
.
.
.
commit
|
commitdiff
|
tree
2010-07-07
David van der Spoel
F
ixed
mise
r
able
bug i
n
c
ommrec
.
h
w
here an
i
nt ar
r
ay
.
.
.
commit
|
commitdiff
|
tree
2010-07-06
Da
v
i
d va
n
der Spoel
Fixed bug in gmx_sumf_comm wher
e
a double array was
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David
v
an der Spoel
Increased
buf
f
er size
f
or
r
e
adi
n
g in a whole
file at
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
Da
v
id van d
e
r Spoel
Added
m
ulti re
g
re
s
s
i
on analysis to g_analyze
.
S
e
e inf
o
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
David
van der Spo
e
l
Fixed compilation
i
ssue in geminate
.
c
due to non-defined
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
Da
v
id van der
Spoel
Merge b
r
anch 'master'
o
f git@
g
it
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-05-02
Davi
d
v
an der
S
p
o
el
Merge branch 'm
a
ster'
o
f git@
g
it
.
gromacs
.
org:
g
romacs
commit
|
commitdiff
|
tree
2010-04-12
D
avid van der Spoel
Merge branch 'master' of git@git
.
gromacs
.
or
g
:gromacs
commit
|
commitdiff
|
tree
2010-04-12
David van der Spoel
Chang
e
d
the
o
utput of topology files to inc
l
ude the
.
.
.
commit
|
commitdiff
|
tree
2010-04-06
David van de
r
S
p
oel
Merge bran
c
h '
m
aster' o
f
git@git
.
gromacs
.
org
:
g
r
o
macs
commit
|
commitdiff
|
tree
2010-04-06
David
v
a
n
der Spoel
Added statement to set rtp to N
U
LL
.
commit
|
commitdiff
|
tree
2010-04-06
Da
v
id van der Spoel
Revert "Added argumen
t
rtp
n
ame to t_atoms_se
t
_resinfo
.
.
.
commit
|
commitdiff
|
tree
2010-03-10
D
a
vid van der Spoel
Merge b
r
a
nch '
m
as
t
er' of g
i
t@g
i
t
.
gromac
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-03-10
David van der Spoe
l
A
dded routine
add_
t
_
atoms
t
o
i
ncrease
t
he lengt
h
o
f
.
.
.
commit
|
commitdiff
|
tree
2010-02-15
Davi
d
van der S
p
oel
Updated
commit
|
commitdiff
|
tree
2010-02-09
David van der Spoel
Merge branch '
m
a
s
ter' of g
i
t@g
i
t
.
g
r
oma
c
s
.
org:gromac
s
commit
|
commitdiff
|
tree
2010-02-09
David
van der Spoel
A
d
ded an empty
line to share/htm
l
/Makef
i
le
.
a
m
t
o fool
.
.
.
commit
|
commitdiff
|
tree
2010-02-06
David va
n
de
r
S
p
oel
Fixed
h
t
m
l
di
r
s
tuff
.
commit
|
commitdiff
|
tree
2010-02-03
David
v
an der Sp
o
el
Removed FF
.
dat
from share/top/Makefile
.
am
commit
|
commitdiff
|
tree
2010-01-31
David van
d
e
r
S
p
oel
Me
r
ge
bra
n
ch '
m
a
s
ter' of g
i
t@
g
it
.
groma
c
s
.
org:groma
c
s
commit
|
commitdiff
|
tree
2010-01-31
David van der Sp
o
el
Added file type
.
cub for Gaussian cube files
.
commit
|
commitdiff
|
tree
2010-01-28
David
v
an d
e
r Spoel
Merge b
r
anch 'master'
of git@g
i
t
.
g
ro
m
a
cs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-01-28
David van der
S
p
oel
Adde
d
-nco
n
st
r
option to
g_en
e
r
gy in
order to get correct
.
.
.
commit
|
commitdiff
|
tree
2010-01-28
Davi
d
v
an d
e
r Spoel
Renamed f
u
nction in
c
a
ll to low
_
gmxlibfn
commit
|
commitdiff
|
tree
2010-01-23
D
avid van der Sp
o
e
l
Ad
d
e
d
a quote
.
commit
|
commitdiff
|
tree
2010-01-22
D
a
vid
v
a
n de
r
Spoe
l
M
e
rge
b
ranc
h
'master'
o
f git@git
.
gromacs
.
org:gro
m
acs
commit
|
commitdiff
|
tree
2010-01-22
David va
n
der S
p
oel
Added missing initiati
o
n stateme
n
ts in a
t
omprop fol
l
owing
.
.
.
commit
|
commitdiff
|
tree
2010-01-22
David
van der Spoe
l
Merge br
a
nch 'master' of git@git
.
g
romacs
.
org:gromac
s
commit
|
commitdiff
|
tree
2010-01-22
David van
der Spoel
Fixed atompro
p
such that it (again) only reads the
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
Da
v
id van der S
p
oel
Fix
e
d
co
m
ment f
o
r g_en
e
rgy -
h
as
well
.
commit
|
commitdiff
|
tree
2010-01-21
David van de
r
Sp
o
el
Fixed erroneous
i
mp
l
ementation of calculat
i
o
n
o
f
C
p
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
David
v
an der
Spoel
M
ad
e
pr
o
grams l
e
ss verb
o
se
a
b
out atomprops and about
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
David van
d
e
r
S
poel
Fixed
h
e
l
p
ou
t
p
u
t
in g_energy such th
a
t th
e
fluctuatio
n
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
David van der Sp
o
el
M
e
rge branch '
m
a
s
ter' of gi
t
@git
.
gromac
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-01-21
Da
v
id van de
r
Spoel
Added proper flu
c
tuation out
p
ut
t
o g_energy
.
Now we
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
David van der Spoel
M
e
rge
b
r
anch '
m
aster' of git@g
i
t
.
g
r
o
macs
.
org:groma
c
s
commit
|
commitdiff
|
tree
2010-01-19
David van der Spoel
Merg
e
branch '
m
a
s
ter'
o
f git@git
.
gromacs
.
o
r
g:gromacs
commit
|
commitdiff
|
tree
2009-12-21
David van der Spoel
Mer
g
e branch
'master' of
git@git
.
gromac
s
.
org
:
g
r
omacs
commit
|
commitdiff
|
tree
2009-12-14
David van
der Spo
e
l
Me
r
ge
bra
n
c
h 'master' of
g
i
t@git
.
gr
o
ma
c
s
.
o
r
g:groma
c
s
commit
|
commitdiff
|
tree
2009-12-01
D
av
i
d
van der Spoel
Merg
e
b
ranc
h
'mas
t
er' o
f
git@git
.
gr
o
macs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-12-01
D
a
v
id v
a
n d
e
r Sp
o
el
Merge branch 'master' of git
@
git
.
groma
c
s
.
org:gromacs
commit
|
commitdiff
|
tree
2009-11-30
David
v
an de
r
Spoel
Merge
bran
c
h 'master' of
git@git
.
gromacs
.
org:
g
romacs
commit
|
commitdiff
|
tree
2009-11-15
Dav
i
d
v
an der
S
poel
Me
r
ge branch 'ma
s
ter'
of
git@git
.
gr
o
macs
.
org:g
r
o
m
acs
commit
|
commitdiff
|
tree
2009-11-10
D
a
vi
d
v
a
n der Sp
o
el
Merge branch
'
master'
o
f gi
t
@git
.
gromacs
.
org:g
r
o
m
acs
commit
|
commitdiff
|
tree
2009-10-25
D
avid van de
r
Spoel
Merge b
r
anch
'
master' of git@
g
it
.
gromacs
.
org:
g
romacs
commit
|
commitdiff
|
tree
2009-10-16
David
v
an d
e
r Spoel
Merg
e
b
r
an
c
h 'ma
s
ter' of git@git
.
g
romacs
.
o
rg:gromac
s
commit
|
commitdiff
|
tree
2009-09-17
David
v
an der Spo
e
l
Merge branch 'master'
of git@git
.
g
r
o
macs
.
o
r
g
:
gromacs
commit
|
commitdiff
|
tree
2009-09-14
Dav
i
d va
n
der Spoel
Mer
g
e branch 'mas
t
er'
o
f git@git
.
gromacs
.
org:g
r
omacs
commit
|
commitdiff
|
tree
2009-09-02
David van d
e
r Spoel
Merge
b
ran
c
h 'master'
of
gi
t
@git
.
g
r
o
macs
.
or
g
:gromacs
commit
|
commitdiff
|
tree
2009-09-02
David van
d
er Spoel
Mer
g
e branch 'm
a
ster
'
of git@
g
it
.
gromacs
.
org:g
r
omac
s
commit
|
commitdiff
|
tree
2009-08-31
David
v
an
d
er
Spoel
Merge branch '
m
aster' of
g
it@git
.
gro
m
ac
s
.
o
r
g:
g
romacs
commit
|
commitdiff
|
tree
2009-08-27
Da
v
id van d
e
r S
p
oel
M
erg
e
branch 'master' o
f
git@g
i
t
.
gromacs
.
org:gromac
s
commit
|
commitdiff
|
tree
2009-08-27
David
v
a
n
der Spoel
Added fatal error
commit
|
commitdiff
|
tree
2009-08-27
D
avid van der Spoel
Made output spacier
commit
|
commitdiff
|
tree
2009-08-11
David van der S
p
o
e
l
Merge b
r
anch 'ma
s
ter'
o
f
git@git
.
g
r
omacs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-08-11
D
av
i
d van de
r
Spo
e
l
Fixed a couple of t
h
ings rela
t
ed to new resid
u
e
numb
e
ring
.
commit
|
commitdiff
|
tree
2009-08-04
D
a
vid van der
S
poe
l
Fixed
i j
bb
u
g
.
commit
|
commitdiff
|
tree
2009-08-04
David van der
S
p
oel
Added extra
ou
t
p
u
t
commit
|
commitdiff
|
tree
2009-08-04
D
a
vid van der Spoel
Mer
g
e branch '
m
aster' of git@
g
i
t
.
g
romacs
.
org
:
gromacs
commit
|
commitdiff
|
tree
2009-08-04
David van der Spoel
Fixed b
u
gs
commit
|
commitdiff
|
tree
2009-07-31
David van de
r
S
p
o
e
l
Added comments an
d
citati
o
n
commit
|
commitdiff
|
tree
2009-07-31
David van der S
p
oel
R
e
-adde
d
ehole: now in wor
k
i
n
g sh
a
pe
commit
|
commitdiff
|
tree