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Merge branch 'master' of git@git.gromacs.org:gromacs
2010-05-16
Dav
i
d
van der Spo
e
l
Merge b
r
an
c
h 'mas
t
er' of git@git
.
gromac
s
.
or
g
:gromacs
commit
|
commitdiff
|
tree
2010-05-12
Davi
d
van der
S
p
oel
Merg
e
bra
n
ch 'master'
o
f
git
.
gromac
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-05-12
Da
v
id van
d
e
r Spoel
Delted
t
wo
m
ore super
f
lu
o
us files
commit
|
commitdiff
|
tree
2010-05-11
David van der Spoe
l
Cleaned up in t
o
p
d
i
r
ecto
r
y
.
Moved a few old itp files
.
.
.
commit
|
commitdiff
|
tree
2010-05-11
David van der Sp
o
el
M
o
v
e
d p
h
osphate fi
l
es
i
nto gmx
.
ff directory
.
commit
|
commitdiff
|
tree
2010-05-11
David va
n
der Spoel
Moved
p
ropa
n
ol itp file
t
op oplsaa
.
ff
,
r
e
m
ov
e
d
two
.
.
.
commit
|
commitdiff
|
tree
2010-05-02
Davi
d
v
a
n der Spoel
M
erge branch
'
ma
s
ter'
o
f
g
it@git
.
gr
o
macs
.
o
rg
:
gromacs
commit
|
commitdiff
|
tree
2010-04-30
Da
v
i
d
van der
Spoel
Added one
commit
|
commitdiff
|
tree
2010-04-26
David van der
S
poel
Made his
t
ogramming slightly
m
o
r
e
flex
i
bl
e
.
Used
in
.
.
.
commit
|
commitdiff
|
tree
2010-04-12
David
van de
r
Spo
e
l
Me
r
ge
b
ranch 'master
'
o
f
git@git
.
gromacs
.
org
:
gromacs
commit
|
commitdiff
|
tree
2010-04-12
David van der
S
poel
Changed the output o
f
to
p
ology files to inclu
d
e the
.
.
.
commit
|
commitdiff
|
tree
2010-04-06
D
a
vid
van der Spo
e
l
Merge branch 'ma
s
t
e
r' of git@git
.
groma
c
s
.
o
rg:
g
rom
a
cs
commit
|
commitdiff
|
tree
2010-04-06
David van der S
p
oel
Added statement to se
t
rtp to NULL
.
commit
|
commitdiff
|
tree
2010-04-06
David van d
e
r S
p
o
el
Revert "A
d
ded a
r
g
u
men
t
rtpname to t_atoms_set_
r
esin
f
o
.
.
.
commit
|
commitdiff
|
tree
2010-04-06
Dav
i
d v
a
n
der Spoel
Added argument rtp
n
ame
to t_a
t
om
s
_se
t
_resin
f
o to avoid
.
.
.
commit
|
commitdiff
|
tree
2010-04-04
D
avid van
d
er Spoel
Ad
d
ed
one
.
commit
|
commitdiff
|
tree
2010-04-04
Da
v
id van der Spoel
M
e
rge branch 'ma
s
te
r
'
o
f git
.
gromacs
.
org:gro
m
acs
commit
|
commitdiff
|
tree
2010-03-31
David van d
e
r Spoel
Added
o
ne
commit
|
commitdiff
|
tree
2010-03-12
David v
a
n der Spoel
Merge br
a
nc
h
'
m
a
s
ter' of git
.
gromacs
.
or
g
:groma
c
s
commit
|
commitdiff
|
tree
2010-03-12
Davi
d
van der
Spoel
Added flush after writ
i
n
g
to
d
ebug file
commit
|
commitdiff
|
tree
2010-03-11
Dav
i
d van der Spoel
Aded functio
n
copy_
t
_atoms
,
updated function add_
t
_
atoms
.
.
.
commit
|
commitdiff
|
tree
2010-03-10
David
v
a
n
d
e
r
S
poel
Merge bran
c
h 'master' of
g
i
t@
g
it
.
gromac
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-03-10
Dav
i
d v
a
n der Spoe
l
Ad
d
ed rout
i
n
e add_t_a
t
om
s
to
increa
s
e the
length of
.
.
.
commit
|
commitdiff
|
tree
2010-02-15
David van
d
er S
p
oel
U
p
da
t
ed
commit
|
commitdiff
|
tree
2010-02-14
David
van der Spoel
Added
f
unction to increa
s
e
the
a
rra
y
sizes in a t_atoms
.
.
.
commit
|
commitdiff
|
tree
2010-02-13
David va
n
der Spoel
Repl
a
c
e
d
some
s
t
rcpy by s
t
rncpy to avo
i
d
o
ve
r
flows
.
commit
|
commitdiff
|
tree
2010-02-09
David van der S
p
oel
Merge bra
n
ch
'maste
r
' of
g
i
t
@git
.
gr
o
m
a
cs
.
org:g
r
omacs
commit
|
commitdiff
|
tree
2010-02-09
Da
v
id van der Spoel
Added an empty
line to sh
a
r
e/ht
m
l/Mak
e
file
.
am to foo
l
.
.
.
commit
|
commitdiff
|
tree
2010-02-06
David van der Spoel
Fixed htmldir stuff
.
commit
|
commitdiff
|
tree
2010-02-06
David
v
a
n
der Spoel
R
e
placed two
s
t
r
c
p
y by strncpy in
p
d
bio
.
c
to prev
e
nt
.
.
.
commit
|
commitdiff
|
tree
2010-02-05
David van der Spoel
C
o
nfigure now
uses the --htmldir option
.
commit
|
commitdiff
|
tree
2010-02-05
David van der Spoel
Co
n
figure now uses the --h
t
mldir optio
n
.
commit
|
commitdiff
|
tree
2010-02-05
D
a
vid van der S
p
oel
Me
r
g
e
branch 'ma
s
ter' of git
.
gr
o
m
a
cs
.
org:
g
romacs
commit
|
commitdiff
|
tree
2010-02-03
Da
v
id van der Spo
e
l
R
emoved FF
.
d
a
t
from sha
r
e/t
o
p
/Ma
k
e
file
.
am
commit
|
commitdiff
|
tree
2010-02-01
David van der Spoel
Merge bra
n
ch 'mast
e
r' of gi
t
.
gromacs
.
o
r
g:gromacs
commit
|
commitdiff
|
tree
2010-01-31
David
van
der Spoel
Merge branch '
m
aste
r
' of git@git
.
grom
a
cs
.
o
r
g:g
r
omacs
commit
|
commitdiff
|
tree
2010-01-31
D
a
vid v
a
n de
r
Spoel
Added file t
y
pe
.
cub for
Gaussian cube files
.
commit
|
commitdiff
|
tree
2010-01-28
David v
a
n der Spoel
Merge bra
n
ch 'm
a
ster' of git@git
.
gromacs
.
o
rg:gromacs
commit
|
commitdiff
|
tree
2010-01-28
David van der Spoel
Added -nconstr optio
n
to g_
e
nergy i
n
order to get co
r
re
c
t
.
.
.
commit
|
commitdiff
|
tree
2010-01-28
David van der S
p
o
el
Renamed fun
c
tion in cal
l
to low
_
gm
x
l
i
bfn
commit
|
commitdiff
|
tree
2010-01-28
David van
d
e
r Spo
e
l
Added 1
.
commit
|
commitdiff
|
tree
2010-01-27
David van der Spoel
Now I've added all the Makefi
l
e
.
am
for
t
h
e
force fi
e
lds
.
commit
|
commitdiff
|
tree
2010-01-27
Dav
i
d van der Sp
o
el
Fix
e
d Makefile
.
am in share/to
p
.
W
i
ll add the Makefi
l
e
.
.
.
commit
|
commitdiff
|
tree
2010-01-26
Dav
i
d v
a
n der Spoel
Merge bran
c
h 'm
a
ster
'
of g
i
t
.
grom
a
c
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-01-26
Davi
d
van der Sp
o
e
l
c
l
arified comm
e
nt abou
t
w
a
ter optimi
z
ation
commit
|
commitdiff
|
tree
2010-01-23
D
avid van der Spoel
Added
a quote
.
commit
|
commitdiff
|
tree
2010-01-22
D
a
v
id van der S
p
oel
M
erge
branch 'master' of git@git
.
gr
o
m
a
cs
.
or
g
:
gromacs
commit
|
commitdiff
|
tree
2010-01-22
David va
n
der S
p
oel
Added
m
issin
g
i
n
i
tia
t
i
on st
a
temen
t
s in atomprop following
.
.
.
commit
|
commitdiff
|
tree
2010-01-22
Dav
i
d van der
S
poel
Merg
e
branch
'
m
a
ster'
o
f
g
it@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-01-22
Davi
d
van d
e
r Spoel
Fixed
a
tomprop such that it (again) only reads the
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
David
v
an de
r
Spoel
Fixed
comment for g_ener
g
y -h as
well
.
commit
|
commitdiff
|
tree
2010-01-21
David van der Spoe
l
Fixed erroneous implementation o
f
c
a
l
culation
o
f Cp
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
Da
v
id van
d
e
r
Sp
o
el
Ma
d
e programs less verbose about
a
tomprops and
about
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
David van der S
p
oel
Fixed hel
p
output in g_energy
such that the fluctuatio
n
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
D
avid van
d
e
r
Spoel
Merg
e
branch '
m
aster' of git@git
.
grom
a
cs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-01-21
David van de
r
Spo
e
l
Added p
r
o
p
er fluctuation output to g_
e
n
ergy
.
Now we
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
D
a
vid van der Spoel
Merg
e
b
ranch 'maste
r
' of git@g
i
t
.
g
rom
a
c
s
.
o
r
g
:gro
m
a
cs
commit
|
commitdiff
|
tree
2010-01-19
David v
a
n de
r
S
poel
M
e
rg
e
branch
'master' of git@git
.
gromacs
.
or
g
:gr
o
mac
s
commit
|
commitdiff
|
tree
2010-01-11
David van der Spoel
D
e
leted
o
ld f
i
le
commit
|
commitdiff
|
tree
2009-12-22
David van d
e
r Spoel
Merge
b
ran
c
h
'
m
a
s
t
er' of git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-12-22
Da
v
id va
n
der Spoel
Added 1
commit
|
commitdiff
|
tree
2009-12-21
D
a
v
id van
der Spoel
M
e
rge branch 'master' o
f
gi
t
@git
.
gromacs
.
org:
g
romacs
commit
|
commitdiff
|
tree
2009-12-14
David van der Spoel
M
erge bran
c
h
'
m
aster
'
of git@git
.
gromacs
.
or
g
:g
r
omacs
commit
|
commitdiff
|
tree
2009-12-14
David van de
r
S
poel
Changed atomnumber
for OS (
o
pls_179, opls_18
0
) to 8
.
.
.
commit
|
commitdiff
|
tree
2009-12-07
David van der Spo
e
l
Merge branc
h
'
m
aste
r
' o
f
git
.
gro
m
acs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-12-07
David van d
e
r Spoel
Updated
commit
|
commitdiff
|
tree
2009-12-01
David van der Spoel
Merge
b
ranch 'mast
e
r
'
of git@git
.
g
r
omacs
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2009-12-01
David van der Spoel
A
d
ded include/vmdi
o
.
h to the install
a
ble h
e
aders
d
ue
.
.
.
commit
|
commitdiff
|
tree
2009-12-01
D
avid
van d
e
r Spoel
Merge branch 'master' of git
@
g
it
.
g
romacs
.
org:gro
m
acs
commit
|
commitdiff
|
tree
2009-11-30
David
v
an der Spoel
Me
r
g
e branc
h
'maste
r
' of
g
it@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-11-15
David
v
a
n der
Spoel
Merge b
r
a
nc
h
'master
'
of git@gi
t
.
gr
o
macs
.
org:gro
m
acs
commit
|
commitdiff
|
tree
2009-11-15
David
van der S
p
oel
Added chec
k
for
c
h
d
i
r return value
.
commit
|
commitdiff
|
tree
2009-11-10
Da
v
i
d van der Spoel
Merge branch 'maste
r
' of git@
g
it
.
gromac
s
.
org:gromacs
commit
|
commitdiff
|
tree
2009-11-10
D
avid va
n
der Spoel
Added 2!!
!
commit
|
commitdiff
|
tree
2009-10-25
David v
a
n der Spoel
Merge branch 'master' of g
i
t@git
.
gr
o
mac
s
.
org:gro
m
acs
commit
|
commitdiff
|
tree
2009-10-16
D
avid
v
an der Spoel
Me
r
g
e
branch 'master' of git@git
.
gromac
s
.
org:gro
m
acs
commit
|
commitdiff
|
tree
2009-09-18
David van der Spoel
Add
e
d a l
o
t of
h
el
p
text
commit
|
commitdiff
|
tree
2009-09-18
David van der Spoel
R
e
moved confusin
g
--disable-nice
commit
|
commitdiff
|
tree
2009-09-18
David van d
e
r Spo
e
l
Me
r
ge bran
c
h
'
m
a
ster' of g
i
t
.
groma
c
s
.
o
rg
:
groma
c
s
commit
|
commitdiff
|
tree
2009-09-18
David
v
an de
r
Spoel
Added f
u
nctio
n
al
i
ty to change direct
o
ries and back
.
.
.
commit
|
commitdiff
|
tree
2009-09-18
D
avid v
a
n
d
er Sp
o
el
Fi
x
e
d
com
p
il
a
tion issue
.
commit
|
commitdiff
|
tree
2009-09-17
David van d
e
r
Spoe
l
M
er
g
e branch 'master' of g
i
t@gi
t
.
groma
c
s
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2009-09-15
Dav
i
d
van der
Sp
o
el
Made reg
u
lar hist
o
gram for g_c
l
ustize to
repre
s
ent
.
.
.
commit
|
commitdiff
|
tree
2009-09-14
Da
v
id van d
e
r Spoel
M
erge branch
'
m
a
ster' of git@git
.
gromacs
.
org
:
grom
a
cs
commit
|
commitdiff
|
tree
2009-09-14
Da
v
id van der Sp
o
el
M
erge branch 'master' of
git
.
g
r
oma
c
s
.
org:gromacs
commit
|
commitdiff
|
tree
2009-09-14
Da
v
id van der Spoel
Made s
t
at
i
stics work w
i
t
h
o
nly 1 data point
commit
|
commitdiff
|
tree
2009-09-02
David v
a
n der Spoel
M
e
r
g
e
branch 'master' of
git@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-09-02
David van der
Spoel
Merge branch 'master'
of git@git
.
gromacs
.
org
:
groma
c
s
commit
|
commitdiff
|
tree
2009-08-31
David van
d
er
S
poel
Merge b
r
anch 'ma
s
ter' of git@git
.
g
r
omac
s
.
o
r
g:
g
r
o
m
acs
commit
|
commitdiff
|
tree
2009-08-27
David van
der
S
poel
Me
r
ge branch 'master' of git
.
g
r
omacs
.
org:
g
rom
a
cs
commit
|
commitdiff
|
tree
2009-08-27
D
a
vi
d
v
an der Spo
e
l
Made th
r
e
a
d
s
t
uf
f
optional
commit
|
commitdiff
|
tree
2009-08-27
David van de
r
Spoel
Merge branc
h
'master' of git@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-08-27
David
van
de
r
S
p
o
e
l
Added fatal error
commit
|
commitdiff
|
tree
2009-08-27
D
a
vi
d
va
n
der
S
poel
Made ou
t
put spacier
commit
|
commitdiff
|
tree
2009-08-27
Dav
i
d va
n
der Spoel
Added missi
n
g filena
m
e
commit
|
commitdiff
|
tree
2009-08-26
Dav
i
d
v
an d
e
r Spoel
Made c
o
mpilab
l
e
a
gain
commit
|
commitdiff
|
tree
2009-08-11
David van der Spoe
l
Me
r
g
e branch 'master' of git@
g
i
t
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-08-11
David
v
an de
r
S
po
e
l
Fixed a
couple of things
related to new residue numberin
g
.
commit
|
commitdiff
|
tree
2009-08-04
David van der Spoel
Fixed i j
b
bug
.
commit
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commitdiff
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2009-08-04
David van der Spo
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