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Merge branch 'master' of git.gromacs.org:gromacs
2010-12-11
David van der Spoel
Merge branch 'master' of
git
.
gromacs
.
o
r
g:gr
o
macs
commit
|
commitdiff
|
tree
2010-12-11
David va
n
der Spoe
l
Mer
g
e branch 'rel
e
a
se
-
4-5-patches'
commit
|
commitdiff
|
tree
2010-12-11
Dav
i
d v
a
n
der Spoel
Added
1 quote
.
commit
|
commitdiff
|
tree
2010-11-28
David
v
an der
S
p
o
el
Merge branch
'
relea
s
e-4-5-patches'
commit
|
commitdiff
|
tree
2010-11-28
David van der Spoel
F
i
x
ed bugzilla 616 a
b
out for
m
atting in the help text
.
commit
|
commitdiff
|
tree
2010-11-18
David van der
S
p
o
el
Made pri
n
ting
i
n check_multi_init conditional, dependi
n
g
.
.
.
commit
|
commitdiff
|
tree
2010-10-28
David v
a
n
der Spoel
Merge bran
c
h '
r
el
e
as
e
-4
-
5-pa
t
ches' o
f
gi
t
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-10-28
David van der Spoel
F
i
x
e
d bug 604 as requested
.
commit
|
commitdiff
|
tree
2010-10-08
David
van de
r
Spoel
Merge bra
n
ch 'rele
a
se-4-5
-
pat
c
hes'
o
f
git
.
grom
a
cs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-09-28
D
avi
d
van der Spoe
l
Re-adde
d
g_
k
inetics
t
o
src/tools/M
a
kefile
.
am
commit
|
commitdiff
|
tree
2010-09-24
David
van der Spoel
Updated to reflect bug 557
.
commit
|
commitdiff
|
tree
2010-09-17
David van der Spoel
Removed gmx_m
e
mbed fr
o
m
c
make files as well
.
commit
|
commitdiff
|
tree
2010-09-16
David van der
Spoel
Merge branch 'release-4
-
5-patches'
commit
|
commitdiff
|
tree
2010-09-16
D
a
v
i
d van der Spoel
C
o
rrected
name of
o
n
e of the de
v
elopers
listed in h
e
ader
.
commit
|
commitdiff
|
tree
2010-09-14
David van der Spoel
Merge branch 'release-4-5-pa
t
c
hes'
commit
|
commitdiff
|
tree
2010-09-14
David van der Spoel
Fixed bug 553 b
y
checking
whe
t
her a
n
a
t
om name
is longer
.
.
.
commit
|
commitdiff
|
tree
2010-09-12
David van d
e
r
S
p
o
e
l
F
ixed demo to work
w
i
th
n
ew pdb2
g
mx tha
t
requ
i
res two
.
.
.
commit
|
commitdiff
|
tree
2010-08-30
Dav
i
d van der S
p
oel
Disab
l
ed co
m
pilat
i
on of g_memb
e
d f
o
r the time being
.
commit
|
commitdiff
|
tree
2010-08-30
D
a
vid van der Sp
o
el
Merge branc
h
're
l
e
a
se-4-5
-
p
atches
'
commit
|
commitdiff
|
tree
2010-08-30
D
avid
v
an der Spoe
l
Added o
n
e
quot
e
.
commit
|
commitdiff
|
tree
2010-08-25
David v
a
n
d
er Sp
o
e
l
F
i
xed compilati
o
n of th
e
se res
o
lv
e
d c
o
nflicts as
well
.
.
.
commit
|
commitdiff
|
tree
2010-08-25
Davi
d
va
n
der
Spo
e
l
fixed
c
onflicts
.
commit
|
commitdiff
|
tree
2010-08-25
David van der Spoel
Merge
branch 're
l
e
ase-
4
-5-patches'
commit
|
commitdiff
|
tree
2010-08-25
David van der Spoel
Mad
e
genrestr -con
s
tr to produ
c
e
con
s
trai
n
ts of type
.
.
.
commit
|
commitdiff
|
tree
2010-08-22
D
a
vid van d
e
r Spoel
Merge branch 'release-4-5-patches'
commit
|
commitdiff
|
tree
2010-08-22
David v
a
n der Spoel
Fixed
b
ug
4
17
.
commit
|
commitdiff
|
tree
2010-08-19
David van der Spoel
Fix
e
s mo
r
e
m
isery in fu
n
ction
skips
t
r,
w
here pointe
r
s
.
.
.
commit
|
commitdiff
|
tree
2010-08-19
Dav
i
d
v
a
n
d
er
S
poel
Added two
missing include files
.
F
ixed
h
orrible
c
od
i
ng
.
.
.
commit
|
commitdiff
|
tree
2010-08-16
Da
v
id
va
n
der Spoel
A
dded
h
eader fi
l
e
to p
h
ysi
c
s
.
c
commit
|
commitdiff
|
tree
2010-08-16
D
avid van der Spoel
A
dd
e
d routines to phy
s
i
cs
.
c
f
or co
n
verting a string
.
.
.
commit
|
commitdiff
|
tree
2010-08-16
David v
a
n der Spoel
Add
e
d a file physics
.
c with
r
o
u
tines t
h
a
t c
o
nvert va
l
ues
.
.
.
commit
|
commitdiff
|
tree
2010-08-11
David van der Spo
e
l
A
dded const in header f
o
r t
h
e split
function
as
well
.
commit
|
commitdiff
|
tree
2010-08-11
Dav
i
d v
a
n der Spoel
Made str argu
m
ent to funct
i
on split to be o
f
type const
.
.
.
commit
|
commitdiff
|
tree
2010-08-04
Da
v
id
v
a
n de
r
Spoel
Merge
b
ranch
'release-4-5-pat
c
hes'
commit
|
commitdiff
|
tree
2010-08-04
Davi
d
v
an
der Spoe
l
F
i
xed reus
e
o
f variable as temp variable before print
i
ng
.
.
.
commit
|
commitdiff
|
tree
2010-08-03
David v
a
n
d
er Spoel
Merge branch
'release-4-5-p
a
t
c
h
es'
commit
|
commitdiff
|
tree
2010-08-03
David
v
an der Spoel
Fixed bug
4
87 acco
r
ding to p
r
ovided p
a
tch
.
commit
|
commitdiff
|
tree
2010-08-03
David
v
a
n
der Spoel
M
e
rge branch '
r
eleas
e
-4-5-patches'
commit
|
commitdiff
|
tree
2010-08-03
D
a
vid van
d
er Spoel
Fi
x
e
d
documentation
t
ext
according to bu
g
zilla 486
commit
|
commitdiff
|
tree
2010-08-01
David van der S
p
oel
M
e
rge branch 'r
e
l
e
a
se-4-5-patches'
o
f
git
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-01
Da
v
i
d
v
an de
r
S
poel
M
o
v
ed pdb2top
.
h fro
m
s
rc/kernel to inclu
d
e to
allow
.
.
.
commit
|
commitdiff
|
tree
2010-07-31
David v
a
n der Spoel
Renamed typ
e
name
to my_typename
i
n
index
.
c
s
i
nce typ
e
nam
e
.
.
.
commit
|
commitdiff
|
tree
2010-07-15
D
a
vid van der Spoel
Fixed co
m
pilatio
n
issue corr
e
s
p
ond
i
ng to b
u
g 46
8
commit
|
commitdiff
|
tree
2010-07-13
David van der Spoel
Fixed bug 466 by commenting ou
t
the offe
n
ding lines
.
.
.
commit
|
commitdiff
|
tree
2010-07-08
David
v
an
d
er Spoel
M
e
r
ge
branch 'ma
s
t
er' of git
.
gromacs
.
org:
g
r
omacs
commit
|
commitdiff
|
tree
2010-07-08
David v
a
n der S
p
o
el
Add
e
d bondedtype
s
s
ectio
n
to
r
tp
files
.
I
t
m
i
ght be
.
.
.
commit
|
commitdiff
|
tree
2010-07-03
D
a
vi
d
van d
e
r
Spoel
Fixe
d
i
n
clude statements such th
a
t
d
ouble prec
i
sion
.
.
.
commit
|
commitdiff
|
tree
2010-07-02
Dav
i
d van der Spoe
l
Merge
b
r
anch 'm
a
st
e
r' of git
.
gromacs
.
o
r
g
:gromacs
commit
|
commitdiff
|
tree
2010-07-02
D
a
vid v
a
n der Spoel
Made
r
emoving pbc no
n
-sta
t
i
c
.
Th
i
s
affec
t
s many analy
s
is
.
.
.
commit
|
commitdiff
|
tree
2010-07-02
D
avid van der Spoel
Merg
e
branch 'master
'
of git
.
gromacs
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2010-07-02
Dav
i
d van der
S
poe
l
Fixed bug
h
t
t
p://bugzilla
.
gromacs
.
org
/
show_bug
.
cg
i
.
.
.
commit
|
commitdiff
|
tree
2010-06-30
David van der S
p
oel
Fixed
h
t
tp://bugzilla
.
gromacs
.
org/sho
w
_bug
.
c
gi?id=457
.
.
.
commit
|
commitdiff
|
tree
2010-06-30
Da
v
id van
d
e
r Spoel
Mer
g
e branch '
m
aster' of git
.
groma
c
s
.
org:groma
c
s
commit
|
commitdiff
|
tree
2010-06-30
Da
v
id van der Spoel
Fixe
d
bug in b-factors outpu
t
by g_confrm
s
.
They were
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
David van der S
p
oel
Added
m
issing argumen
t
ste
p
to trotter_up
d
ate
.
H
o
w
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
Da
v
i
d van der Spoel
Merge
branch
'
m
aster' of git
.
gromacs
.
org:groma
c
s
commit
|
commitdiff
|
tree
2010-06-27
Da
v
id van der Spo
e
l
Updated CMakeLists
.
txt in
ngm
x
directory to exclude
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
David van
d
er Sp
o
e
l
F
ixed
m
any issues regardin
g
to c
o
mpilation with C
+
.
.
.
commit
|
commitdiff
|
tree
2010-06-18
D
avid van der Spoel
Fixed Makefile
.
am
lead
i
n
g to
warn
i
ng
s
.
commit
|
commitdiff
|
tree
2010-06-14
David van d
e
r
Spoel
Fixed make_edi
.
c
commit
|
commitdiff
|
tree
2010-06-14
David van
d
er Spo
e
l
Merge branch 'm
a
s
ter' of git
.
gromacs
.
org
:
grom
a
cs
commit
|
commitdiff
|
tree
2010-06-14
Dav
i
d van
der Spoe
l
Added more fix
e
s
i
n c
o
mment texts, generously provided
.
.
.
commit
|
commitdiff
|
tree
2010-06-12
David van de
r
Spoel
Fixed a lot of
spel
l
ing erro
r
s in
c
omments an
d
d
ocumen
t
ation
.
.
.
commit
|
commitdiff
|
tree
2010-06-11
Davi
d
van
d
e
r
Spo
e
l
Merge branch 'maste
r
' of gi
t
.
gromacs
.
o
rg:
g
roma
c
s
commit
|
commitdiff
|
tree
2010-06-11
David va
n
der Spoel
Fixed fo
r
ce fiel
d
files for
ATP
in orde
r
t
o clear bug
commit
|
commitdiff
|
tree
2010-06-10
David van
d
er Spoel
M
e
rge branch 'maste
r
' of git
.
gro
m
acs
.
org
:
gromacs
commit
|
commitdiff
|
tree
2010-06-10
David v
a
n d
e
r
Spoel
Made le
g
en
d
more
or
less wor
k
i
n
g
_
ch
i
.
Don't k
n
ow
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
D
a
vid
va
n
d
er Spoel
Fixe
d
SEG
V
in
g_c
h
i
as
d
es
c
rib
e
d in bug 430
.
commit
|
commitdiff
|
tree
2010-06-10
David van d
e
r Spoel
Added
option
-
n
opb
c
t
o
g
_rmsdist in order to fix
commit
|
commitdiff
|
tree
2010-06-10
Da
v
id van
d
er Spoel
P
e
d
a
ntic
change in th
e
chec
k
whether a filename is
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
D
avid
v
an der Spoel
Renam
e
d some
p
rograms to follow t
h
e g_ doctrine: luck
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
Dav
i
d
van der Spoel
Cleaned up a
n
d
ren
a
me
d
files in ngmx d
i
rectory t
o
better
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David van der Spoel
Renamed some f
i
les in a round
a
b
o
ut way to adhere
t
o
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David van der Spoel
Removed average
.
c, t
h
at fu
n
ctional
i
ty
i
s now
in g_
a
nalyze
.
commit
|
commitdiff
|
tree
2010-06-10
D
a
vid va
n
der Spoel
Fix
e
d strange
t
ypo in gmx_dih
.
c
commit
|
commitdiff
|
tree
2010-06-06
David van
der
S
poel
Moved warning me
s
s
age i
n
a
d
d
_
a
to
m
t
ype to be printed
.
.
.
commit
|
commitdiff
|
tree
2010-06-03
David van der Spoel
Made x2top (very) slightly functional a
g
ai
n
.
S
t
ill
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
D
a
vid van
de
r
Spoel
Ch
a
nged error message
f
o
r settle pro
b
lems, such that
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David
van der Spoel
Added
exp
l
icit a
n
gle in ACE declaratio
n
in gromacs
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
Da
v
id
van der Spoel
Fi
x
ed
type in gmx_
m
orph
.
c:
e
f
TRO -
>
efTRX which lead
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van der Sp
o
el
Fi
x
ed b
u
g
3
9
6
.
In fact
i
t
was alrea
d
y fixed
p
a
rtl
y
.
commit
|
commitdiff
|
tree
2010-05-25
David van der Spoel
Merge b
r
a
n
ch '
m
a
s
t
e
r
'
of
gi
t
.
grom
a
c
s
.
or
g
:gromacs
commit
|
commitdiff
|
tree
2010-05-25
David va
n
der Spoel
A
dded one more!
commit
|
commitdiff
|
tree
2010-05-21
David van der
Sp
o
el
Fixed compila
t
i
o
n war
n
ings
a
n
d
removed spurious C
+
.
.
.
commit
|
commitdiff
|
tree
2010-05-20
David van d
e
r Spoel
Made g_analyze compile
a
g
ain, but ot link yet
.
commit
|
commitdiff
|
tree
2010-05-19
David van der Spoe
l
Mer
g
e br
a
n
c
h 'mas
t
e
r' of git
.
g
r
oma
c
s
.
o
r
g
:gr
o
mac
s
commit
|
commitdiff
|
tree
2010-05-19
David van d
e
r
S
poel
A
dded check in re
a
d_pdb for ex
i
stence of t_resinfo
.
.
.
commit
|
commitdiff
|
tree
2010-05-18
David
v
an der Spoel
Added
a cool
quote, a
n
d removed two comma's
i
n op
e
nm
p
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
David
van der S
p
oel
M
erge branch 'master' of git
.
gromacs
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2010-05-16
Davi
d
va
n
der Spoel
Fixed
s
ca
t
tering fu
n
c
t
ion code
in g_
r
df
.
A new
f
ile
.
.
.
commit
|
commitdiff
|
tree
2010-04-30
D
a
vid van de
r
Spoel
Added on
e
commit
|
commitdiff
|
tree
2010-04-04
Da
v
id van d
e
r
Spoel
Added one
.
commit
|
commitdiff
|
tree
2010-04-04
Davi
d
van der Spoel
Merge bra
n
ch
'
m
a
s
ter' of git
.
gr
o
macs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-03-12
Da
v
id v
a
n
d
er Spo
e
l
Merge branch '
m
aster
'
of
g
i
t
.
gromacs
.
org:gro
m
acs
commit
|
commitdiff
|
tree
2010-03-12
D
avid
v
an der
S
poel
A
d
ded flus
h
a
f
ter wr
i
ting
t
o de
b
ug fil
e
commit
|
commitdiff
|
tree
2010-02-14
Davi
d
va
n
der
Spoel
Added fu
n
ction
to increase the array sizes in
a t
_
atoms
.
.
.
commit
|
commitdiff
|
tree
2010-02-13
David v
a
n
der
S
po
e
l
Replaced so
m
e strcpy by str
n
cpy to a
v
oid
o
verflo
w
s
.
commit
|
commitdiff
|
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2010-02-06
David van der Spoel
R
epl
a
ce
d
two strcp
y
by str
n
cpy in pdbio
.
c to preve
n
t
.
.
.
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2009-12-14
David van der Spoel
Ch
a
nged at
o
mnumber for OS (o
p
ls_179, opls_180) to 8
.
.
.
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2009-12-07
D
a
vid van
d
er Spoel
Me
r
ge branch 'master' of gi
t
.
groma
c
s
.
org:gromac
s
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