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Merge branch 'master' of git@git.gromacs.org:gromacs
2011-07-02
Davi
d
van der
Spoe
l
Mer
g
e branc
h
'master' of git@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2011-07-02
David van der
Spo
e
l
Compilation fixes
i
n gm
x
_densit
y
.
c a
n
d hist
o
gra
m
.
cpp
commit
|
commitdiff
|
tree
2011-06-10
David van
d
er S
p
oel
A
dded g_d
o
s targ
e
t
.
commit
|
commitdiff
|
tree
2011-05-31
David van der Spoel
Further patches to fl
u
ctuation code and density of
.
.
.
commit
|
commitdiff
|
tree
2011-05-31
David van
d
er Sp
o
el
Added computati
o
n
o
f
A
a
nd
U
.
commit
|
commitdiff
|
tree
2011-05-31
Dav
i
d
v
a
n
der
Spoel
Updated, made default toler
a
nce
f
or bisector more
stringent
.
.
.
commit
|
commitdiff
|
tree
2011-05-31
Da
v
id va
n
der Spoel
Fix
e
d weight function
s
a
nd added -dump opt
i
o
n
(hidden
.
.
.
commit
|
commitdiff
|
tree
2011-05-31
Davi
d
van d
e
r Spoel
Upd
a
ted
.
Fixed
computati
o
n
o
f frequency
.
commit
|
commitdiff
|
tree
2011-05-31
D
avid van der Spoel
U
p
date
d
the e
q
n for computing Delta
.
N
ow get roughly
.
.
.
commit
|
commitdiff
|
tree
2011-05-31
D
a
vid van der
Sp
o
el
Multiplied the DoS by
t
he time
s
tep (betwe
e
n frame
s
)
.
commit
|
commitdiff
|
tree
2011-05-31
Dav
i
d van der Sp
o
el
Updated
.
Now
c
o
m
putes diffusion from the
V
ACF
.
commit
|
commitdiff
|
tree
2011-05-31
David van d
e
r Spoel
Fixed x-axis to be in reciprocal cm
.
commit
|
commitdiff
|
tree
2011-05-31
David van der Spoel
Further updates
.
Still not
pe
r
fect
.
commit
|
commitdiff
|
tree
2011-05-31
David
van
der
S
p
oel
Added stuff
t
o comp
u
te cP
an
d
S
.
N
o
t com
p
lete yet
.
commit
|
commitdiff
|
tree
2011-05-31
D
av
i
d v
a
n
der Spoel
Updated t
o
com
p
u
t
e
the fluidicity
.
Added refs for citation
.
commit
|
commitdiff
|
tree
2011-05-31
David van der S
p
oel
Updated
commit
|
commitdiff
|
tree
2011-05-31
D
avi
d
van der Spoel
New
commit
|
commitdiff
|
tree
2011-05-31
David van der
S
poel
Furthe
r
patches
t
o flu
c
tuatio
n
code a
n
d density of
.
.
.
commit
|
commitdiff
|
tree
2011-05-31
David va
n
d
e
r Spoel
Merge branc
h
'm
a
ster' of
g
it@g
i
t
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2011-05-31
David van
d
er Spoel
Added qu
o
t
e
.
commit
|
commitdiff
|
tree
2011-04-04
David va
n
de
r
Spoel
Merge branch 'relea
s
e-4-5
-
pat
c
hes' of git@git
.
g
romacs
.
.
.
commit
|
commitdiff
|
tree
2011-04-04
Da
v
id van
der Spoel
R
emoved superflu
o
us file
.
commit
|
commitdiff
|
tree
2011-04-04
David
van der Spoel
Made n
e
w programs compile with gcc -pedan
t
ic
.
commit
|
commitdiff
|
tree
2011-04-04
David v
a
n der Spoe
l
A
d
ded 1 analysis tool ma
n
ual
.
commit
|
commitdiff
|
tree
2011-04-04
Da
v
id
v
an d
e
r Spoel
Merge
b
ranc
h
'release-4-5-patch
e
s' into orderparm
commit
|
commitdiff
|
tree
2011-04-04
David van der
Spoel
L
a
test fixes from
Bjorn
Steen
Saethre
commit
|
commitdiff
|
tree
2011-03-24
Da
v
id van der
S
po
e
l
A
d
d
e
d Bjorn's
code, i
m
plemented run
n
ing av
e
rag
e
fil
t
ering
.
commit
|
commitdiff
|
tree
2011-03-05
Da
v
id van d
e
r S
p
oel
Merge branch 'release-4-
5
-patches' of git@git
.
g
r
omacs
.
.
.
commit
|
commitdiff
|
tree
2011-03-05
Da
v
id van der Spoel
Fixed S
E
G
V
in eneconv
w
hen using the
-
e
flag
.
commit
|
commitdiff
|
tree
2011-01-30
David van de
r
Spoel
Fi
x
e
d
more PBC
and
i
ndexing
stuff
.
commit
|
commitdiff
|
tree
2011-01-30
David van der Spoel
Fixed typo
.
commit
|
commitdiff
|
tree
2011-01-30
David van der Spoel
Merg
e
branch 'release-4-5-
p
atc
h
es
'
into
orderp
a
rm
commit
|
commitdiff
|
tree
2011-01-29
David va
n
der Sp
o
el
Merge bran
c
h
'releas
e
-
4
-
5-patches' of git@git
.
gr
o
mac
s
.
.
.
commit
|
commitdiff
|
tree
2011-01-29
Da
v
id v
a
n
der Spoe
l
Added code in g_nmeig to comp
u
te the quantum corrections
.
.
.
commit
|
commitdiff
|
tree
2011-01-26
David van de
r
S
p
oel
Merge br
a
n
c
h '
r
elease-4-5-patches' of git
@
git
.
g
r
omacs
.
.
.
commit
|
commitdiff
|
tree
2010-12-26
Da
v
i
d
v
an der Spoel
Me
r
g
e
branch
'
release-4-5-patches' o
f
git@git
.
groma
c
s
.
.
.
commit
|
commitdiff
|
tree
2010-12-25
David van der Spoel
A
dded warning in g_dipoles
commit
|
commitdiff
|
tree
2010-12-09
Davi
d
van
d
er Spoel
Merge branch 're
l
ea
s
e-4-5-pa
t
ches'
commit
|
commitdiff
|
tree
2010-12-09
David va
n
der
S
poel
Added
fata
l
error for when people use en
e
rg
y
files
.
.
.
commit
|
commitdiff
|
tree
2010-11-26
Da
v
id van d
e
r Spoel
F
ix
e
d SE
G
V bug in g_sha
m
.
commit
|
commitdiff
|
tree
2010-11-05
David va
n
der Spoel
Fixed compilation issue
.
commit
|
commitdiff
|
tree
2010-11-05
David van der
S
poel
Fixed c
o
mpilation
is
s
ue
.
commit
|
commitdiff
|
tree
2010-11-05
David van
der S
p
oel
Added flag to gmx
_
stats_get_point
commit
|
commitdiff
|
tree
2010-11-02
David v
a
n der Spo
e
l
Fix
e
d bu
g
608 b
y
t
h
rowi
n
g a f
a
tal er
r
or
i
n grompp
.
commit
|
commitdiff
|
tree
2010-10-07
Dav
i
d van d
e
r Spoel
Fixed com
p
ilation issues
with C99 compatibility
.
commit
|
commitdiff
|
tree
2010-10-07
Davi
d
van
der Spoel
Fi
x
es and sm
a
ll additions to g_w
h
am, due to
J
ochen
.
.
.
commit
|
commitdiff
|
tree
2010-09-25
David
v
a
n der Spoel
Merge branch 're
l
ease-4-5-patches'
commit
|
commitdiff
|
tree
2010-09-25
Da
v
id
van der Sp
o
e
l
Added software-related quot
e
commit
|
commitdiff
|
tree
2010-09-20
David va
n
der Spoe
l
Merge branch
'
relea
s
e-4-5-patches
'
o
f git@g
i
t
.
gromac
s
.
.
.
commit
|
commitdiff
|
tree
2010-09-20
David van der Spoel
Mer
g
e branc
h
'master' of
git@git
.
gromacs
.
org:
g
romac
s
commit
|
commitdiff
|
tree
2010-09-20
D
a
vid van der Spoel
Mer
g
e
b
ranch 'release-4-5-p
a
tches'
commit
|
commitdiff
|
tree
2010-09-20
D
avid van der
S
poel
Fixed bug
h
ttp:/
/
bu
g
zilla
.
gromacs
.
org/show_bug
.
cg
i
.
.
.
commit
|
commitdiff
|
tree
2010-08-27
David van der Spoel
Disabled b
u
i
l
d
i
ng templat
e
because it does
n
o
t compile !
commit
|
commitdiff
|
tree
2010-07-14
Dav
i
d van
d
e
r
S
poel
Fixed bug 467 re
a
lting to pdb2gmx output
o
f the water
.
.
.
commit
|
commitdiff
|
tree
2010-07-14
D
a
vid van
der Spoel
Added citation for scattering factors
.
Used
i
n g_r
d
f
.
.
.
commit
|
commitdiff
|
tree
2010-07-14
David van der
Spo
e
l
Added more ato
m
s to the scattering
fac
t
or data file
.
commit
|
commitdiff
|
tree
2010-07-12
David v
a
n der Spoel
M
e
r
ge
bran
c
h 'master' o
f
g
i
t@gi
t
.
g
romacs
.
or
g
:gromacs
commit
|
commitdiff
|
tree
2010-07-12
David van der Spoel
Added
i
n
i
ti
a
lizat
i
o
n
of pbc s
t
ruct in genborn
.
c
.
commit
|
commitdiff
|
tree
2010-07-09
David van der Spo
e
l
A
dded
i
nit
i
alization of
p
bc st
r
ucture before calc_gb_forc
e
s
.
.
.
commit
|
commitdiff
|
tree
2010-07-07
David
va
n
der Spoel
Fixed miserable bug in commrec
.
h where an i
n
t
a
r
r
a
y
.
.
.
commit
|
commitdiff
|
tree
2010-07-06
David van der Spoel
Fi
x
ed
b
ug
in gmx_sumf_comm
wher
e
a double
a
rray was
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van der Spoel
Incr
e
ased buffer size fo
r
reading in a whol
e
file
a
t
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
D
a
vid van
d
er Sp
o
el
Added multi regression ana
l
ysis to g_analyze
.
See info
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
D
a
vi
d
van d
e
r
Spoel
Fi
x
ed
c
om
p
i
lation issu
e
in geminate
.
c
due to non-defined
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
Da
v
id van
d
e
r
Spoel
Merge
b
ranch
'
mast
e
r'
o
f git@git
.
gro
m
acs
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2010-05-02
Da
v
i
d van der Spoel
Merge br
a
nch 'master' of git@gi
t
.
g
r
o
macs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-04-12
Dav
i
d van d
e
r Spoe
l
M
e
r
ge br
a
nch
'master' of git@
g
it
.
gr
o
macs
.
org:grom
a
c
s
commit
|
commitdiff
|
tree
2010-04-12
D
a
v
id v
a
n d
e
r Spoel
Cha
n
ged the out
p
u
t of topology files
to include the
.
.
.
commit
|
commitdiff
|
tree
2010-04-06
David va
n
de
r
Spoel
Merge branch
'
master' of git@git
.
gromacs
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2010-04-06
David v
a
n
d
e
r
Spoel
Ad
d
ed
s
t
atement
to se
t
rtp to NU
L
L
.
commit
|
commitdiff
|
tree
2010-04-06
D
a
vid van der Sp
o
el
Revert "Added argume
n
t rtp
n
a
m
e to t
_
atoms_set
_
r
e
sinfo
.
.
.
commit
|
commitdiff
|
tree
2010-03-10
David
v
an der Spoel
Merge
branch 'mast
e
r' of git@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-03-10
Dav
i
d van d
e
r Spoel
Added ro
u
tin
e
add_t
_
a
t
oms
t
o
increase the
l
e
ngth of
.
.
.
commit
|
commitdiff
|
tree
2010-02-15
David v
a
n
der Spoel
Updated
commit
|
commitdiff
|
tree
2010-02-09
Davi
d
van der Spoel
Me
r
ge
b
r
anch 'master' of git@git
.
gromac
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-02-09
Dav
i
d v
a
n
de
r
Spoel
Add
e
d a
n
empty li
n
e to
share/html/Makefi
l
e
.
am to f
o
ol
.
.
.
commit
|
commitdiff
|
tree
2010-02-06
David van de
r
Spoel
F
i
xed htmldi
r
stuff
.
commit
|
commitdiff
|
tree
2010-02-03
Da
v
id van d
e
r Spoel
Removed FF
.
dat fr
o
m share/top/Make
f
ile
.
am
commit
|
commitdiff
|
tree
2010-01-31
Davi
d
v
an d
e
r Spoel
Merge bran
c
h 'master' of g
i
t@git
.
g
r
omacs
.
or
g
:
g
roma
c
s
commit
|
commitdiff
|
tree
2010-01-31
David van
der
S
poel
Add
e
d
f
ile type
.
cub fo
r
Gaussian cube files
.
commit
|
commitdiff
|
tree
2010-01-28
Davi
d
v
a
n der
Spoel
Merg
e
branch
'
master' of git@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-01-28
Dav
i
d van der
S
poe
l
A
d
ded -nconstr o
p
t
i
on to g_
e
nergy in order
t
o get correct
.
.
.
commit
|
commitdiff
|
tree
2010-01-28
David van der Sp
o
el
Renamed function in call to l
o
w_gmx
l
ibfn
commit
|
commitdiff
|
tree
2010-01-23
David van der
S
p
o
el
A
d
ded a quot
e
.
commit
|
commitdiff
|
tree
2010-01-22
D
a
vid van
d
er
Spoe
l
M
er
g
e branch 'master
'
of git@git
.
gromacs
.
org:g
r
om
a
c
s
commit
|
commitdiff
|
tree
2010-01-22
David van der Spoel
Added missing
initiation
statement
s
in atom
p
rop foll
o
wi
n
g
.
.
.
commit
|
commitdiff
|
tree
2010-01-22
David van der Sp
o
el
Me
r
ge
b
r
anch 'master' of
g
it@
g
it
.
groma
c
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-01-22
D
a
vid v
a
n
d
er
S
poel
Fixed a
t
o
m
prop such tha
t
it (aga
i
n) only read
s
t
he
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
D
avid van der S
p
oel
F
ixed
comment f
o
r g_energy -h as well
.
commit
|
commitdiff
|
tree
2010-01-21
Da
v
id van der Spoel
Fixed erroneous implementatio
n
o
f c
a
l
c
ulat
i
on of C
p
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
D
avid van der
Sp
o
e
l
Made pr
o
grams less
verbose about atomp
r
o
ps and abou
t
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
David van
der
S
poel
Fixed
h
el
p
o
u
tput in g_energy
s
uch that the fluctua
t
ion
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
David van de
r
Spoel
Merg
e
bra
n
ch '
m
aster' of
g
i
t
@gi
t
.
g
ro
m
acs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-01-21
Dav
i
d van der Spoel
Added
p
roper fluctuation out
p
ut
t
o g_energy
.
Now we
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
Da
v
id
v
a
n
der Spoel
Merge br
a
nch 'ma
s
ter' of git@git
.
gromacs
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2010-01-19
Da
v
id van
d
er
Spoel
Merge
bran
c
h 'master' of git@git
.
gromacs
.
o
rg:gromac
s
commit
|
commitdiff
|
tree
2009-12-21
D
avid v
a
n der Spoel
M
e
rge branch 'master' of
git@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-12-14
David van de
r
Spoel
Merge branch 'master' of git@g
i
t
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-12-01
David van der Spoel
Merge
b
ranch 'm
a
ster' o
f
git@git
.
gromacs
.
org:grom
a
cs
commit
|
commitdiff
|
tree
2009-12-01
D
avid van der Spoel
Merge branch 'master' of git@git
.
gromacs
.
org:
g
romacs
commit
|
commitdiff
|
tree
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