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Merge branch 'master' of git.gromacs.org:gromacs
2010-07-08
Da
v
i
d
van de
r
Spoel
M
erge
branch 'master' of g
i
t
.
gromac
s
.
org
:
gromacs
commit
|
commitdiff
|
tree
2010-07-08
Davi
d
va
n
der Spoel
A
d
d
e
d bondedtype
s
section to
rtp f
i
les
.
It
m
ight be
.
.
.
commit
|
commitdiff
|
tree
2010-07-08
David
v
a
n d
e
r S
p
oel
Removed possib
l
e SEGVs in r
m
pbc in case ePBC = No
.
commit
|
commitdiff
|
tree
2010-07-08
D
avid van
der Spoel
Merge bran
c
h '
m
aster
'
of git
.
gromacs
.
o
r
g:grom
a
cs
commit
|
commitdiff
|
tree
2010-07-07
David van der Spoe
l
Merge branch 'master' of git
.
gro
m
a
cs
.
or
g
:gromacs
commit
|
commitdiff
|
tree
2010-07-07
D
a
vid va
n
der Spoel
Fixed
miserable bug in c
o
m
m
r
e
c
.
h where an int
a
rray
.
.
.
commit
|
commitdiff
|
tree
2010-07-06
Dav
i
d van der Spoel
F
i
x
e
d bug
in gmx_s
u
mf_co
m
m whe
r
e
a double arr
a
y
was
.
.
.
commit
|
commitdiff
|
tree
2010-07-05
D
avid v
a
n der
S
poe
l
Merge
b
r
a
n
ch
'
master' of git
.
gromac
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-05
D
avid van der Sp
o
el
Mer
g
e bra
n
ch 'master
'
of
g
it
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-05
Dav
i
d van der
Sp
o
el
Added
s
factor
.
dat
to the
i
nsta
l
lation tar
g
e
ts in
share
.
.
.
commit
|
commitdiff
|
tree
2010-07-03
David van de
r
Spoel
Fixed include sta
t
ements such
t
h
at dou
b
le precis
i
on
.
.
.
commit
|
commitdiff
|
tree
2010-07-02
David v
a
n
der Spoel
Merge bra
n
ch 'master' of git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-02
Dav
i
d
van der Spoel
M
ade
r
e
moving pb
c
non-st
a
ti
c
.
This aff
e
cts many
analysis
.
.
.
commit
|
commitdiff
|
tree
2010-07-02
David va
n
der Spoel
Merg
e
branch 'master
'
of
g
it
.
gromacs
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2010-07-02
D
a
v
id van der Spoel
F
i
xed bug
h
tt
p
://bugzilla
.
gromacs
.
org/show_
b
u
g
.
c
gi
.
.
.
commit
|
commitdiff
|
tree
2010-06-30
David van
der S
p
oel
Fixed
http://bug
z
ill
a
.
gromac
s
.
o
rg/show_bug
.
cgi
?
id=457
.
.
.
commit
|
commitdiff
|
tree
2010-06-30
David
van der Sp
o
el
Merge branch 'master' of git
.
groma
c
s
.
org:gro
m
a
c
s
commit
|
commitdiff
|
tree
2010-06-30
Dav
i
d van de
r
S
p
oel
Fixed bug in b-fact
o
rs output by g_confrms
.
They were
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
Da
v
i
d van der S
p
oel
A
dded
m
issing argument step to tr
o
tter
_
updat
e
.
How
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
D
avid van
der Spoel
Merge branch
'm
a
ster' of git
.
grom
a
cs
.
o
rg:gromacs
commit
|
commitdiff
|
tree
2010-06-27
David van der Spoel
U
p
da
t
ed CM
a
keLists
.
txt
i
n n
g
mx directory to exclude
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
D
a
vid van der Spoel
Fixed many
issues reg
a
rdi
n
g
t
o compilation with C+
.
.
.
commit
|
commitdiff
|
tree
2010-06-18
David
v
an
der Spoel
Fixed
M
ak
e
file
.
am le
a
ding to warnings
.
commit
|
commitdiff
|
tree
2010-06-14
David van
d
e
r
Spoel
Fixed
m
ake_edi
.
c
commit
|
commitdiff
|
tree
2010-06-14
D
a
vid
v
an de
r
Spoel
Mer
g
e branch
'm
a
s
t
er' of
g
it
.
gromacs
.
org:g
r
omacs
commit
|
commitdiff
|
tree
2010-06-14
David van der Spoel
Added more fi
x
es in com
m
ent texts,
genero
u
s
l
y provide
d
.
.
.
commit
|
commitdiff
|
tree
2010-06-12
Davi
d
van d
e
r
Spoel
Fix
e
d a
lot
of
spelling errors
in comme
n
ts and docume
n
t
ation
.
.
.
commit
|
commitdiff
|
tree
2010-06-11
David v
a
n der Spoel
Merge
b
ranch
'
master' of git
.
gr
o
macs
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2010-06-11
Davi
d
van der Sp
o
el
Fix
e
d
force fi
e
l
d
f
il
e
s for ATP
in order to cle
a
r bug
commit
|
commitdiff
|
tree
2010-06-10
David van der Spoel
Merge branch 'mast
e
r'
of git
.
g
r
omacs
.
org:gromac
s
commit
|
commitdiff
|
tree
2010-06-10
David van d
e
r Spoel
Made
l
eg
e
nd more or less
wor
k
in g_chi
.
D
on
'
t k
n
ow
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
Dav
i
d van de
r
Spoel
Fixed S
E
GV
i
n
g_chi
a
s
described in bug 430
.
commit
|
commitdiff
|
tree
2010-06-10
David van der
S
p
oel
Added opti
o
n
-no
p
bc to g_rms
d
ist in order to fix
commit
|
commitdiff
|
tree
2010-06-10
D
a
vid
v
an
der S
p
o
e
l
P
edanti
c
change in the
che
c
k
w
hether
a filename is
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
D
a
vid van der
S
p
o
el
Ren
a
med
some programs to follow the g_ doctr
i
ne: luck
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David van d
e
r S
p
o
el
Cleaned
u
p
a
nd ren
a
med fil
e
s in
ngmx
d
irectory
to better
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
Da
v
id v
a
n der Spoel
Renamed some f
i
les
i
n a rou
n
dabout
way to adhere to
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
D
a
vid van de
r
Spoel
Removed average
.
c, that f
u
n
c
t
io
n
ality
i
s now in g_anal
y
z
e
.
commit
|
commitdiff
|
tree
2010-06-10
Dav
i
d van der Spo
e
l
Fi
x
ed stran
g
e
t
ypo in gmx_dih
.
c
commit
|
commitdiff
|
tree
2010-06-06
Dav
i
d van der Spoel
Mo
v
ed
w
arning
me
s
sage in
a
dd_atomtype to be printed
.
.
.
commit
|
commitdiff
|
tree
2010-06-03
David van d
e
r
S
poel
Made x2top
(
ve
r
y) slightl
y
function
a
l again
.
S
till
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David
v
an der Spoel
Changed error message
f
or
set
t
le problems, such th
a
t
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
Dav
i
d van der Spoel
Added
e
xplicit angle
in ACE declaration in g
r
omacs
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David
v
an der Spoel
Fixe
d
type
in gmx_
m
orph
.
c
:
e
f
TRO ->
e
fTRX which l
e
ad
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
D
avi
d
van der S
p
oel
F
i
xed bug 396
.
I
n fact it
w
as alrea
d
y
fix
e
d part
l
y
.
commit
|
commitdiff
|
tree
2010-06-02
David van der Spoe
l
Fixed bu
g
4
0
1
b
y
imp
l
ementing the proposed patch
t
h
a
t
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van
d
e
r Spoe
l
F
i
x
e
d
bug
3
8
1 by ad
d
ing the number of the first at
o
m
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David
v
an der Spoe
l
Fixed
bug 349
.
The file made with the -vis
op
t
ion
h
a
s
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van d
e
r Spo
e
l
Me
r
ge branch 'mas
t
er'
o
f
g
it
.
g
rom
a
cs
.
org:
g
romacs
commit
|
commitdiff
|
tree
2010-06-02
David van der Spoel
Removed
o
ption
C
AN_DT fro
m
g_msd, since it c
a
nnot handle
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David va
n
de
r
Spoel
Incre
a
sed
buffer size f
o
r
rea
d
ing in a whole
file at
.
.
.
commit
|
commitdiff
|
tree
2010-05-25
David van der S
p
oel
Me
r
ge bran
c
h 'master' of git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-05-25
D
avid van der
Spoel
Added one
more!
commit
|
commitdiff
|
tree
2010-05-24
Davi
d
van der Spoel
Remo
v
ed C++ style comments in m
d
r
u
n
.
commit
|
commitdiff
|
tree
2010-05-21
D
a
v
i
d
van der
S
poel
Fix
e
d compilatio
n
wa
r
nings and
r
emoved
s
purio
u
s
C+
.
.
.
commit
|
commitdiff
|
tree
2010-05-21
David van de
r
Spoel
Added 1
commit
|
commitdiff
|
tree
2010-05-20
David van de
r
Sp
o
e
l
Ma
d
e g_analyze compi
l
e again, but o
t
link yet
.
commit
|
commitdiff
|
tree
2010-05-19
D
a
vid van der Spoel
Merge br
a
nch 'master' of g
i
t
.
grom
a
c
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-05-19
D
a
vid
va
n
der Spoel
Adde
d
check in read_pdb for existen
c
e
o
f
t
_resinfo
.
.
.
commit
|
commitdiff
|
tree
2010-05-18
David van der Sp
o
el
Added a cool quote, and r
e
mo
v
ed two comma's in
ope
n
mp
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
Dav
i
d van der Spoel
Merge b
r
a
nch 'mast
e
r' of gi
t
.
gromacs
.
or
g
:gromacs
commit
|
commitdiff
|
tree
2010-05-16
David van der Sp
o
el
Fixed scattering function code in g_
r
df
.
A
new
f
ile
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
D
avid
v
an der Spoel
Added multi regression analysis
t
o g_analyze
.
See i
n
fo
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
David va
n
der Spoel
Fixed compilation is
s
ue
in geminate
.
c due
to non-
d
efi
n
e
d
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
D
a
vid van de
r
Spoel
Merge branch '
m
a
s
ter
'
of git@g
i
t
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-05-12
David van der
S
poel
M
e
rge branch 'master
'
of git
.
gromacs
.
o
rg:gromacs
commit
|
commitdiff
|
tree
2010-05-12
David van der Spoel
De
l
te
d
two
m
o
re supe
r
fl
u
ous files
commit
|
commitdiff
|
tree
2010-05-11
David van der
S
poel
Clean
e
d
u
p in top dir
e
ctor
y
.
Moved a f
e
w old itp files
.
.
.
commit
|
commitdiff
|
tree
2010-05-11
David van der Spoel
Mo
v
ed ph
o
sphate files int
o
gm
x
.
ff directory
.
commit
|
commitdiff
|
tree
2010-05-11
David van
d
e
r Spoel
Moved propanol it
p
f
i
l
e
top opls
a
a
.
f
f
, removed two
.
.
.
commit
|
commitdiff
|
tree
2010-05-02
David
v
a
n der Spoel
Merge
branch 'master' of g
i
t@git
.
g
r
omacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-04-30
David van
der Spoel
Added one
commit
|
commitdiff
|
tree
2010-04-26
David v
a
n der S
p
oel
Made hist
o
gramming slightly more flexi
b
l
e
.
Used in
.
.
.
commit
|
commitdiff
|
tree
2010-04-12
David van der Spoel
M
erg
e
br
a
nch
'
master' of g
i
t@gi
t
.
gromacs
.
o
r
g:gromacs
commit
|
commitdiff
|
tree
2010-04-12
David va
n
de
r
Spoel
C
ha
n
ged the o
u
tput of top
o
logy files to in
c
l
u
de the
.
.
.
commit
|
commitdiff
|
tree
2010-04-06
David v
a
n der Spoel
Merge
b
ranch 'master' o
f
git@gi
t
.
grom
a
c
s
.
org:g
r
omacs
commit
|
commitdiff
|
tree
2010-04-06
Davi
d
van der
S
p
oel
Added
sta
t
emen
t
t
o set
r
tp to NUL
L
.
commit
|
commitdiff
|
tree
2010-04-06
David van der Spoel
Revert
"
Added
arg
u
ment rtpname
t
o
t
_at
o
ms_set_resinfo
.
.
.
commit
|
commitdiff
|
tree
2010-04-06
D
a
vid van
de
r
S
poel
Added argume
n
t rtpn
a
me to
t
_at
o
ms_s
e
t
_resinfo to
avoid
.
.
.
commit
|
commitdiff
|
tree
2010-04-04
David v
a
n
der Spoel
Added on
e
.
commit
|
commitdiff
|
tree
2010-04-04
Dav
i
d van
d
e
r Spoel
Merge bran
c
h 'master' of git
.
gromacs
.
or
g
:g
r
omacs
commit
|
commitdiff
|
tree
2010-03-31
Da
v
id
van der Spo
e
l
Added o
n
e
commit
|
commitdiff
|
tree
2010-03-12
David va
n
der S
p
oel
Me
r
ge branch 'master' of
git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-03-12
D
a
vid van
d
e
r Spoel
A
dded
f
lush after w
r
iting to debug file
commit
|
commitdiff
|
tree
2010-03-11
Dav
i
d
va
n
d
er S
p
oel
A
ded function cop
y
_t_atoms,
updated funct
i
on add_
t
_atoms
.
.
.
commit
|
commitdiff
|
tree
2010-03-10
Dav
i
d v
a
n der Spoel
Merge bra
n
ch 'maste
r
' of git@gi
t
.
gromacs
.
org:
g
romac
s
commit
|
commitdiff
|
tree
2010-03-10
David
v
an de
r
Sp
o
el
Add
e
d routine add_t_atoms to incr
e
ase the lengt
h
of
.
.
.
commit
|
commitdiff
|
tree
2010-02-15
D
avid van d
e
r
Spoel
Updated
commit
|
commitdiff
|
tree
2010-02-14
Dav
i
d van der Sp
o
el
Added
f
u
nction
t
o increase
the array s
i
zes in a t_atoms
.
.
.
commit
|
commitdiff
|
tree
2010-02-13
David van der Spoel
Re
p
laced s
o
me s
t
r
cpy by strn
c
p
y
t
o avoid overflows
.
commit
|
commitdiff
|
tree
2010-02-09
David van der Spoel
Merge
branch
'
m
a
ster' of gi
t
@git
.
groma
c
s
.
or
g
:gromacs
commit
|
commitdiff
|
tree
2010-02-09
David van der Spoel
Added an em
p
ty l
i
n
e
t
o share/html/Makefile
.
a
m to fo
o
l
.
.
.
commit
|
commitdiff
|
tree
2010-02-06
D
avid va
n
der Sp
o
e
l
Fi
x
ed htmldir stuff
.
commit
|
commitdiff
|
tree
2010-02-06
David van
d
er S
p
oel
R
eplaced two strcpy
b
y
strncpy in pdbi
o
.
c to
p
rev
e
nt
.
.
.
commit
|
commitdiff
|
tree
2010-02-05
Dav
i
d van der Spoel
Co
n
figur
e
n
ow uses the --htmldir op
t
i
o
n
.
commit
|
commitdiff
|
tree
2010-02-05
David van der Spo
e
l
Configure n
o
w
uses the --htmldir option
.
commit
|
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tree
2010-02-05
David van d
e
r Spoel
Merge
b
ranch 'master' of git
.
gro
m
acs
.
org:gromacs
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2010-02-03
David van der Spoel
Removed FF
.
da
t
from share
/
top/Makefile
.
am
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2010-02-01
Dav
i
d
van de
r
Spoel
M
e
rge branch 'master' of git
.
gro
m
acs
.
org:gromacs
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2010-01-31
Davi
d
van der Spoel
Merge branch '
m
a
ster'
of
g
i
t@git
.
gromacs
.
org:gromacs
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