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Merge branch 'master' of git.gromacs.org:gromacs
2010-07-08
D
avi
d
van der Spoel
Me
r
ge
branch 'mas
t
er' of git
.
groma
c
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-07
Dav
i
d van der Sp
o
el
Merge
branch
'
m
aster' of g
i
t
.
gromacs
.
org:gro
m
acs
commit
|
commitdiff
|
tree
2010-07-07
David van de
r
Spoel
Fixed miser
a
ble bug in commrec
.
h where a
n
i
nt
a
r
ray
.
.
.
commit
|
commitdiff
|
tree
2010-07-06
Da
v
id van
d
er Spoel
Fi
x
ed bug in gmx_sumf_co
m
m where a double ar
r
ay was
.
.
.
commit
|
commitdiff
|
tree
2010-07-05
Dav
i
d van der Spoel
Merge branch 'ma
s
ter' o
f
git
.
g
rom
a
c
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-05
David van der Spoel
Merge
branch 'master' of g
i
t
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-05
David van der
S
p
o
el
Added
sfact
o
r
.
dat to the i
n
s
t
a
l
lation
t
a
rget
s
in share
.
.
.
commit
|
commitdiff
|
tree
2010-07-03
David
van d
e
r Spo
e
l
F
ixed include statements such t
h
at double
p
r
ecision
.
.
.
commit
|
commitdiff
|
tree
2010-07-02
David van
de
r
Spoel
Mer
g
e branch
'
ma
s
t
er' of git
.
gromac
s
.
org:g
r
omacs
commit
|
commitdiff
|
tree
2010-07-02
David van der Spoel
Made removi
n
g pbc non-static
.
This affects ma
n
y analysis
.
.
.
commit
|
commitdiff
|
tree
2010-07-02
Da
v
id v
a
n
de
r
Spoel
Merge
b
r
anch 'mast
e
r' of git
.
gromacs
.
org:groma
c
s
commit
|
commitdiff
|
tree
2010-07-02
Davi
d
van
der S
p
oel
Fixed bug http://bug
z
illa
.
g
r
omacs
.
org/show_bug
.
cgi
.
.
.
commit
|
commitdiff
|
tree
2010-06-30
D
a
vid
van der Spoel
Fixed h
t
t
p://bugzilla
.
gromacs
.
org/show_bug
.
cgi?id=457
.
.
.
commit
|
commitdiff
|
tree
2010-06-30
David van der
Sp
o
el
Merg
e
branch 'master'
o
f git
.
g
r
omacs
.
org
:
gro
m
acs
commit
|
commitdiff
|
tree
2010-06-30
D
avid van
d
e
r
Spoel
Fi
x
ed bug in b
-
f
actors output by g_confrms
.
They
w
ere
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
David
van d
e
r Spoe
l
Added missing ar
g
u
m
ent ste
p
to trott
e
r_up
d
at
e
.
How
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
D
a
vid
van der
Spoel
Merge b
r
anc
h
'
m
aster
'
of
git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-27
David van der Spoel
Updated
C
MakeLists
.
txt in ngmx
directory to exclude
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
David van
d
er
S
poel
F
i
xed
m
a
ny issues reg
a
r
d
ing to
c
ompilatio
n
with C+
.
.
.
commit
|
commitdiff
|
tree
2010-06-18
D
a
vid
v
a
n d
e
r Spoel
Fix
e
d Mak
e
f
ile
.
am leading to
w
arnings
.
commit
|
commitdiff
|
tree
2010-06-14
David van der Spoel
Fixe
d
make_edi
.
c
commit
|
commitdiff
|
tree
2010-06-14
David van de
r
Sp
o
el
Merge branch
'm
a
ster' o
f
git
.
gromacs
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2010-06-14
D
avid
v
an der
S
p
oel
A
dded more
f
ixe
s
in commen
t
texts, ge
n
ero
u
sly provi
d
ed
.
.
.
commit
|
commitdiff
|
tree
2010-06-12
David va
n
der Spoel
Fixed a
lo
t
of spe
l
l
i
ng errors in comment
s
and docum
e
ntation
.
.
.
commit
|
commitdiff
|
tree
2010-06-11
Davi
d
v
a
n
d
er Spo
e
l
Merge bran
c
h 'mas
t
er' of git
.
gro
m
acs
.
org:grom
a
cs
commit
|
commitdiff
|
tree
2010-06-11
David van der Sp
o
el
Fixed force
field f
i
les
for ATP in
o
rder to cl
e
a
r
bu
g
commit
|
commitdiff
|
tree
2010-06-10
Davi
d
van der
Spoel
M
e
rge bran
c
h 'maste
r
' of
git
.
gromacs
.
org:gro
m
ac
s
commit
|
commitdiff
|
tree
2010-06-10
David v
a
n
der Spoel
Made legend more o
r
l
ess work
i
n g_chi
.
Don't know
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David van
d
er Spoel
Fixed
SEGV in g_chi as descri
b
ed
in bug
4
30
.
commit
|
commitdiff
|
tree
2010-06-10
David van der
Spoel
Added opt
i
on -nopbc to
g
_r
m
sdist in
o
rder to f
i
x
commit
|
commitdiff
|
tree
2010-06-10
Da
v
id van der Spoel
Pedantic ch
a
nge in the che
c
k whether
a
filen
a
me is
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
Davi
d
v
a
n der S
p
oel
R
e
named some
p
rograms to
f
ollow
t
he g_ doctr
i
ne:
luck
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David van der Spoel
Cleaned up
and renamed
fil
e
s in ngmx directory to
b
etter
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David
van der S
p
oel
Renamed some files
in a roundabout
w
ay t
o
ad
h
ere to
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David van der
Spoel
R
emoved average
.
c, that functionality is now in g_analyze
.
commit
|
commitdiff
|
tree
2010-06-10
David van d
e
r Spoe
l
Fixed strange typo in gmx_dih
.
c
commit
|
commitdiff
|
tree
2010-06-06
David
v
a
n
de
r
S
p
oel
Move
d
warning messag
e
in add
_
atomty
p
e to be pri
n
ted
.
.
.
commit
|
commitdiff
|
tree
2010-06-03
David
van
de
r
Spoel
Made x2top (very) slightly fun
c
t
ion
a
l again
.
Still
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van de
r
Spoel
Cha
n
ged error messag
e
for settle probl
e
m
s
, such
that
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van der Spoel
Added explicit
angle in ACE
declaration in
g
rom
a
c
s
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
D
a
vid van der Sp
o
el
Fixed typ
e
in
g
m
x_morph
.
c: efTRO -> efTRX which lead
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David
v
an der
S
poel
Fixed bug 39
6
.
In fact
it w
a
s alre
a
dy fixed partly
.
commit
|
commitdiff
|
tree
2010-06-02
Da
v
id va
n
der Spoel
Fixed bug 401 by impl
e
menting th
e
p
r
oposed patch that
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
D
avid van d
e
r Spoel
Fixed bug 381 by
a
dding the number of the first atom
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David
van der Spoel
Fixed bug 349
.
The fil
e
m
a
d
e with the -vis optio
n
has
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
Da
v
id va
n
de
r
Spo
e
l
M
erge b
r
a
n
ch
'
master' of
g
it
.
g
r
omacs
.
org:
g
romacs
commit
|
commitdiff
|
tree
2010-06-02
David van
d
e
r
S
poel
Removed
o
ption CAN_DT fr
o
m
g_ms
d
, since
i
t cannot
handle
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van der Sp
o
el
I
n
c
rease
d
b
uffer size for reading in
a wh
o
le file at
.
.
.
commit
|
commitdiff
|
tree
2010-05-25
D
a
vid van der Spoel
Merge branch 'master' of git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-05-25
David van der Spoel
Added o
n
e more!
commit
|
commitdiff
|
tree
2010-05-24
David v
a
n der Sp
o
el
Remo
v
ed C++ st
y
l
e
c
omments in mdrun
.
commit
|
commitdiff
|
tree
2010-05-21
David van d
e
r Spoe
l
Fixed
com
p
ilat
i
on warning
s
a
nd remov
e
d
spurious
C
+
.
.
.
commit
|
commitdiff
|
tree
2010-05-21
David van der Spoel
Added 1
commit
|
commitdiff
|
tree
2010-05-20
D
avid van der S
p
oel
M
a
de
g_an
a
ly
z
e
compil
e
again,
b
ut ot lin
k
y
et
.
commit
|
commitdiff
|
tree
2010-05-19
David van der Spoel
M
erge branch 'ma
s
ter' of git
.
gromacs
.
org:groma
c
s
commit
|
commitdiff
|
tree
2010-05-19
Davi
d
van der Spoel
Ad
d
ed c
h
eck in read
_
pdb
f
or existe
n
ce of t_r
e
s
info
.
.
.
commit
|
commitdiff
|
tree
2010-05-18
David
van
d
er
S
po
e
l
Ad
d
ed a cool q
u
ote, a
n
d
r
emoved two comma
'
s in openmp
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
D
a
v
i
d v
a
n der Sp
o
e
l
M
e
rge
b
r
anc
h
'
master'
o
f git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-05-16
David
v
an der Spoel
Fixed
s
cat
t
ering f
u
nctio
n
code in g_rdf
.
A ne
w
file
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
Da
v
i
d va
n
der Sp
o
el
Added multi
regressi
o
n an
a
l
y
sis to
g
_analyze
.
S
e
e
info
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
David van der Spo
e
l
Fix
e
d
compilatio
n
i
s
sue
in geminate
.
c due to
n
o
n
-
d
e
fined
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
D
a
vid
v
a
n der Spoel
M
erge branch 'mast
e
r' o
f
git@git
.
gro
m
acs
.
o
r
g:grom
a
cs
commit
|
commitdiff
|
tree
2010-05-12
David
v
an der
S
poel
Merge bran
c
h 'maste
r
' of
git
.
gromacs
.
org:gromac
s
commit
|
commitdiff
|
tree
2010-05-12
David van
der Spoel
De
l
ted two
more
superfl
u
ous f
i
les
commit
|
commitdiff
|
tree
2010-05-11
David
v
an d
e
r Spoel
Cleaned up in
top directory
.
Moved a
few
old itp fil
e
s
.
.
.
commit
|
commitdiff
|
tree
2010-05-11
David
v
an der S
p
oel
Moved phos
p
ha
t
e
f
iles into gmx
.
f
f directory
.
commit
|
commitdiff
|
tree
2010-05-11
Dav
i
d van der Spoel
Mo
v
ed
p
ro
p
anol itp fi
l
e top opls
a
a
.
ff, removed t
w
o
.
.
.
commit
|
commitdiff
|
tree
2010-05-02
D
a
vid va
n
d
er Sp
o
el
Merge
b
ranch 'master'
o
f git@git
.
gromacs
.
org:grom
a
cs
commit
|
commitdiff
|
tree
2010-04-30
D
a
vid van der Spoel
Added one
commit
|
commitdiff
|
tree
2010-04-26
Davi
d
van
der Sp
o
e
l
Made
hi
s
tog
r
ammin
g
sli
g
htly more flexible
.
Used in
.
.
.
commit
|
commitdiff
|
tree
2010-04-12
Dav
i
d van der Spo
e
l
M
e
r
g
e bra
n
ch 'master' of gi
t
@git
.
gro
m
acs
.
org:g
r
omacs
commit
|
commitdiff
|
tree
2010-04-12
D
a
v
id van der Spoel
Ch
a
nged the output of
to
p
ology file
s
to in
c
lude
the
.
.
.
commit
|
commitdiff
|
tree
2010-04-06
D
a
v
id va
n
der Spoel
Mer
g
e branch
'
m
aster' of git@gi
t
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-04-06
David van der Spoel
Add
e
d st
a
tement to set rtp
to NULL
.
commit
|
commitdiff
|
tree
2010-04-06
David van
der Spoel
Revert "Added ar
g
ument rtpname t
o
t_atoms_set_resinfo
.
.
.
commit
|
commitdiff
|
tree
2010-04-06
David va
n
der Spoel
Added arg
u
ment rt
p
na
m
e to t_
a
toms_set_
r
e
s
info to avoid
.
.
.
commit
|
commitdiff
|
tree
2010-04-04
D
a
vid van d
e
r Sp
o
el
Added one
.
commit
|
commitdiff
|
tree
2010-04-04
Da
v
id van der Spoel
M
e
rge
branch 'master' of git
.
grom
a
cs
.
org:g
r
oma
c
s
commit
|
commitdiff
|
tree
2010-03-31
David van der Spoel
Added one
commit
|
commitdiff
|
tree
2010-03-12
David van der Spoel
Merge
b
ranch 'master' of git
.
groma
c
s
.
or
g
:gromacs
commit
|
commitdiff
|
tree
2010-03-12
David van der Spoel
Added flush after writing
t
o
debug file
commit
|
commitdiff
|
tree
2010-03-11
D
avid van der
Sp
o
el
A
ded function copy
_
t_atoms, update
d
function add_t_atoms
.
.
.
commit
|
commitdiff
|
tree
2010-03-10
David van der Spoel
Merg
e
branch
'
master' of git
@
git
.
gr
o
macs
.
o
rg:gromacs
commit
|
commitdiff
|
tree
2010-03-10
David
van
der Spoel
A
d
ded
routin
e
add_t_atoms to increase the leng
t
h of
.
.
.
commit
|
commitdiff
|
tree
2010-02-15
David van der
Sp
o
el
Updated
commit
|
commitdiff
|
tree
2010-02-14
David van der Spoel
Added function to
increas
e
t
he arra
y
sizes in a t_
a
tom
s
.
.
.
commit
|
commitdiff
|
tree
2010-02-13
David van der Spoel
R
e
pl
a
ced some strcpy by strncpy to a
v
oid over
f
lows
.
commit
|
commitdiff
|
tree
2010-02-09
David va
n
der
S
poel
Merge bra
n
ch 'master'
of git@
g
it
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-02-09
David
v
an der Spoel
A
d
ded an empty line to sh
a
re/html/Makefile
.
am
t
o fool
.
.
.
commit
|
commitdiff
|
tree
2010-02-06
David van der
S
poel
Fixed htmldir stuff
.
commit
|
commitdiff
|
tree
2010-02-06
Da
v
id van de
r
Spoel
Replac
e
d two
s
trcpy by strnc
p
y
in pdbio
.
c to preven
t
.
.
.
commit
|
commitdiff
|
tree
2010-02-05
David van der
S
poel
Configure n
o
w
uses the --htmldir
option
.
commit
|
commitdiff
|
tree
2010-02-05
D
a
v
id
v
an d
e
r
Spoel
Configure
n
ow uses the
--h
t
mld
i
r option
.
commit
|
commitdiff
|
tree
2010-02-05
David va
n
der Spoel
Merge branch 'master'
of git
.
gromacs
.
o
r
g:gromacs
commit
|
commitdiff
|
tree
2010-02-03
David van der Spo
e
l
Removed
F
F
.
dat from share/t
o
p
/
Mak
e
file
.
am
commit
|
commitdiff
|
tree
2010-02-01
Dav
i
d
v
an
der
Spoel
Mer
g
e branch 'mas
t
er' of git
.
gr
o
macs
.
org:groma
c
s
commit
|
commitdiff
|
tree
2010-01-31
David
van der Spoel
Merge branc
h
'master' of g
i
t@git
.
gromacs
.
org
:
groma
c
s
commit
|
commitdiff
|
tree
2010-01-31
David va
n
der Spoel
Added
f
ile type
.
cub fo
r
Gaussia
n
cube files
.
commit
|
commitdiff
|
tree
2010-01-28
David va
n
der Spoel
Merge branc
h
'master' of git@git
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.
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romacs
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2010-01-28
David van der Spo
e
l
Ad
d
ed -n
c
onstr opt
i
on
t
o g_energy in or
d
er to get
corr
e
ct
.
.
.
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