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Fixed SEGV in eneconv when using the -e flag.
2011-03-05
David van der Spoel
Fixed SEGV in enec
o
nv when us
i
n
g the -e flag
.
commit
|
commitdiff
|
tree
2011-01-29
David van d
e
r
S
poel
Mer
g
e
branch 'rel
e
ase-4-5-patches' of git
@
git
.
groma
c
s
.
.
.
commit
|
commitdiff
|
tree
2011-01-29
David van der
Spoel
A
d
ded code in g_nmeig
to compute the
q
uantum corrections
.
.
.
commit
|
commitdiff
|
tree
2011-01-26
David van der Spoel
Merge branch
'
release-4-5-patche
s
' of git@git
.
g
r
omacs
.
.
.
commit
|
commitdiff
|
tree
2011-01-22
Davi
d
van der Spoel
Fixed
b
ug
6
78 whi
c
h was due to ca
l
ling gmx_fa
t
al with
o
u
t
.
.
.
commit
|
commitdiff
|
tree
2010-12-26
David van der Spoel
Merge bran
c
h 'release-4-5-patches
'
of
g
it@git
.
gro
m
a
cs
.
.
.
commit
|
commitdiff
|
tree
2010-12-25
D
avid van
d
er S
p
oel
Added warning in
g
_dipoles
commit
|
commitdiff
|
tree
2010-12-23
David
v
an der Spoel
Fixed bu
g
in sta
t
is
t
ics whic
h
d
i
d
not allow fi
t
ting
.
.
.
commit
|
commitdiff
|
tree
2010-12-11
David
va
n
der Spoel
Merg
e
branch 'rele
a
se-
4
-5-patches' of
g
it
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-12-11
Davi
d
v
a
n
der
Spoel
Added 1
q
uote
.
commit
|
commitdiff
|
tree
2010-12-09
Davi
d
van
der Sp
o
el
Adde
d
fatal
error for when people use energy files
.
.
.
commit
|
commitdiff
|
tree
2010-11-28
David v
a
n der Spoel
Fixed
b
ugz
i
lla 616 ab
o
ut f
o
rmatting in the help text
.
commit
|
commitdiff
|
tree
2010-11-26
D
a
vid van
d
er Spoel
Fixed SEGV bug in g_sham
.
commit
|
commitdiff
|
tree
2010-11-18
D
a
vid van der Spoel
Made p
r
inting in check_multi
_
init conditional, depending
.
.
.
commit
|
commitdiff
|
tree
2010-11-02
David van der Sp
o
el
Fixed bug 60
8
by th
r
owi
n
g a fatal e
r
ro
r
i
n
grompp
.
commit
|
commitdiff
|
tree
2010-10-28
David van der Spo
e
l
Merge branch '
r
elease-
4
-5-
p
atch
e
s'
of gi
t
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-10-08
D
a
vid van
der Spoel
Merge branch 'release-4-5-patches' of
git
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-10-07
David v
a
n
d
e
r
S
p
oe
l
Fixed compila
t
ion
issues with C
9
9 compatibility
.
commit
|
commitdiff
|
tree
2010-10-07
David van d
e
r
Spoel
F
ixes and small additions to g_wh
a
m, due to J
o
chen
.
.
.
commit
|
commitdiff
|
tree
2010-09-28
David van der
S
poel
R
e
-ad
d
ed g_kinet
i
cs t
o
s
r
c/t
o
ols/Make
f
ile
.
am
commit
|
commitdiff
|
tree
2010-09-25
David
van der
S
poel
Added softw
a
re-rela
t
ed quote
commit
|
commitdiff
|
tree
2010-09-24
Davi
d
va
n
d
e
r
S
poel
Upd
a
t
e
d
to ref
l
ec
t
bug 557
.
commit
|
commitdiff
|
tree
2010-09-20
David van der Spoel
M
erge bra
n
ch 'release-4-5
-
pat
c
hes' of
git@gi
t
.
gromacs
.
.
.
commit
|
commitdiff
|
tree
2010-09-20
David van der Sp
o
el
Fixed bug http://bugzilla
.
gromacs
.
o
r
g/
s
h
ow_bug
.
cgi
.
.
.
commit
|
commitdiff
|
tree
2010-09-16
Da
v
id van d
e
r Sp
o
el
Correct
e
d name o
f
one of th
e
dev
e
lo
p
e
r
s listed in
header
.
commit
|
commitdiff
|
tree
2010-09-14
David van der
S
poel
Fixed
bug 553
b
y checking
wh
e
t
her an atom name is longer
.
.
.
commit
|
commitdiff
|
tree
2010-09-12
David
van d
e
r Spoel
Fix
e
d
demo to work
w
ith
new
p
db2
g
mx that re
q
uires two
.
.
.
commit
|
commitdiff
|
tree
2010-08-25
D
a
vid v
a
n der Spoel
Made
g
e
n
restr -constr t
o
p
rodu
c
e
constraints of type
.
.
.
commit
|
commitdiff
|
tree
2010-08-22
Davi
d
v
an der Spoe
l
Fi
x
ed bug
417
.
commit
|
commitdiff
|
tree
2010-08-19
Davi
d
va
n
der Spo
e
l
Fixes more misery in fu
n
ction skip
s
tr, where pointers
.
.
.
commit
|
commitdiff
|
tree
2010-08-19
David van
der Spo
e
l
Added tw
o
missing includ
e
fil
e
s
.
Fixed
h
o
r
ribl
e
c
o
d
i
ng
.
.
.
commit
|
commitdiff
|
tree
2010-08-04
David van der Spoel
Fixed reuse of varia
b
le as temp var
i
able before printing
.
.
.
commit
|
commitdiff
|
tree
2010-08-03
David va
n
der Spoel
Fixed bug 487 according to provid
e
d patch
.
commit
|
commitdiff
|
tree
2010-08-03
David van der Spoel
Fixed documen
t
ation text
a
ccording to b
u
gzilla 486
commit
|
commitdiff
|
tree
2010-08-01
Dav
i
d van
der Spoel
Merge branch 'release-4-5
-
patches' of git
.
g
r
omacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-01
David van der
S
p
oel
Moved p
d
b2t
o
p
.
h
from src/kern
e
l
to include to
a
llow
.
.
.
commit
|
commitdiff
|
tree
2010-07-31
David van
d
er Spoel
Re
n
amed
t
ypen
a
me t
o
my_typename
i
n index
.
c since
typename
.
.
.
commit
|
commitdiff
|
tree
2010-07-15
David
v
an
d
er Spoel
Fixed
compilation issue co
r
re
s
ponding t
o
bug 468
commit
|
commitdiff
|
tree
2010-07-14
Dav
i
d van der Spoel
F
ixed bug
467 rea
l
ting
to pd
b
2
g
mx output of the
w
ater
.
.
.
commit
|
commitdiff
|
tree
2010-07-14
David van de
r
Spoel
A
d
ded cita
t
io
n
f
o
r scattering
f
actors
.
U
s
ed in g_rdf
.
.
.
commit
|
commitdiff
|
tree
2010-07-14
David van der Sp
o
el
Added m
o
re atoms to the scattering fa
c
to
r
data file
.
commit
|
commitdiff
|
tree
2010-07-14
Davi
d
van der
Spoel
Fixed bug
4
62
.
pdb2gmx sho
u
ld now pr
o
duce the correct
.
.
.
commit
|
commitdiff
|
tree
2010-07-13
David v
a
n der S
p
oel
Fixed bug 466 by comme
n
ting out th
e
offending lines
.
.
.
commit
|
commitdiff
|
tree
2010-07-12
David van d
e
r Spo
e
l
Merge branch 'master' o
f
git@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-12
David van der Spoel
Added initi
a
lizat
i
on of
p
bc struct in g
e
nborn
.
c
.
commit
|
commitdiff
|
tree
2010-07-09
David
v
an der Spoel
Added initialization of pbc str
u
ct
u
r
e
befor
e
ca
l
c_gb_forces
.
.
.
commit
|
commitdiff
|
tree
2010-07-08
D
avi
d
van der Spoel
M
erge branch 'master' of g
i
t
.
g
romacs
.
org:grom
a
cs
commit
|
commitdiff
|
tree
2010-07-08
Dav
i
d va
n
de
r
Spoel
A
d
ded bondedtypes section to
r
tp fi
l
es
.
It
might be
.
.
.
commit
|
commitdiff
|
tree
2010-07-08
David van der Spoel
Removed possi
b
le
SE
G
Vs
in rmpb
c
in case ePBC = No
.
commit
|
commitdiff
|
tree
2010-07-08
David
v
a
n
der Spoel
M
erge branch
'master'
o
f g
i
t
.
g
rom
a
cs
.
org:gro
m
acs
commit
|
commitdiff
|
tree
2010-07-07
David
v
a
n der Spo
e
l
Merge branch '
m
as
t
er'
of git
.
g
romacs
.
or
g
:gromacs
commit
|
commitdiff
|
tree
2010-07-07
David van der Spoel
Fixed miserable bug
in
commrec
.
h where an int array
.
.
.
commit
|
commitdiff
|
tree
2010-07-06
David van der
Spoel
Fixed bug
i
n
gmx_su
m
f
_comm where
a double
a
rray was
.
.
.
commit
|
commitdiff
|
tree
2010-07-05
D
a
vid van der Spoel
M
e
r
ge
b
ran
c
h 'master' of git
.
g
romacs
.
or
g
:
g
romacs
commit
|
commitdiff
|
tree
2010-07-05
David va
n
der Spoel
Merge b
r
anch 'master
'
of git
.
gromacs
.
org:gro
m
acs
commit
|
commitdiff
|
tree
2010-07-05
David van
d
er S
p
oel
A
d
ded sfactor
.
dat
to the installation targets in share
.
.
.
commit
|
commitdiff
|
tree
2010-07-03
David van der Spoel
F
ixed include statem
e
nt
s
such
t
hat double p
r
ecisi
o
n
.
.
.
commit
|
commitdiff
|
tree
2010-07-02
D
avid va
n
de
r
Spoel
Merge
b
ra
n
ch 'master'
o
f g
i
t
.
gromacs
.
o
r
g:gromacs
commit
|
commitdiff
|
tree
2010-07-02
David van
d
er Spoel
Made removi
n
g pbc non-stati
c
.
Th
i
s af
f
e
cts many an
a
l
ys
i
s
.
.
.
commit
|
commitdiff
|
tree
2010-07-02
David van der Spoel
Merge
b
ranch
'master'
of git
.
gro
m
acs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-02
David v
a
n
d
er Spoe
l
Fixed bug http://bugzilla
.
gr
o
ma
c
s
.
o
r
g/sho
w
_bug
.
cgi
.
.
.
commit
|
commitdiff
|
tree
2010-06-30
D
avi
d
van der Sp
o
el
Fixed http://bugzilla
.
gromacs
.
o
r
g
/
show_
b
u
g
.
cgi?id=457
.
.
.
commit
|
commitdiff
|
tree
2010-06-30
David
v
an der Spoel
Merge b
r
anch
'
m
ast
e
r'
of git
.
groma
c
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-30
David van der Spoel
F
i
xed bug in b
-
facto
r
s ou
t
put
by
g_confrms
.
T
h
ey were
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
David
van
d
er Spoel
Added missing
argument st
e
p to trott
e
r
_upd
a
te
.
How
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
Dav
i
d
v
an der Spoel
Mer
g
e bra
n
ch 'master' of gi
t
.
g
romacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-27
D
avid van der Spoel
Updated CM
a
keLists
.
txt in ngmx directory t
o
exclude
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
David
v
an d
e
r Spoel
Fixed many issu
e
s
r
egarding to c
o
mpilati
o
n
w
ith C+
.
.
.
commit
|
commitdiff
|
tree
2010-06-18
D
a
v
i
d van d
e
r
S
poel
Fix
e
d Makef
i
le
.
am leading to warnings
.
commit
|
commitdiff
|
tree
2010-06-14
David va
n
der Spoel
Fixed make_
e
di
.
c
commit
|
commitdiff
|
tree
2010-06-14
Davi
d
van de
r
Spoel
Merge branch 'mast
e
r' of
git
.
gromacs
.
org:g
r
om
a
cs
commit
|
commitdiff
|
tree
2010-06-14
Da
v
i
d
van der Spoel
A
d
ded more fixes i
n
comment texts, generously provided
.
.
.
commit
|
commitdiff
|
tree
2010-06-12
David van der Spoel
Fixed
a lot of spel
l
ing e
r
rors in co
m
ments an
d
documentation
.
.
.
commit
|
commitdiff
|
tree
2010-06-11
D
a
vid van der Spoe
l
Merge branch 'master' of git
.
gromacs
.
o
r
g:gromacs
commit
|
commitdiff
|
tree
2010-06-11
David van der Spoel
Fixed force field fi
l
es
f
or ATP i
n
order
t
o clea
r
bug
commit
|
commitdiff
|
tree
2010-06-10
David van der Spoel
Merge br
a
nch 'master
'
of git
.
gromacs
.
org:gromac
s
commit
|
commitdiff
|
tree
2010-06-10
David van der Spoel
Made legend more or less work i
n
g_chi
.
Do
n
'
t k
n
ow
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
Dav
i
d v
a
n
der S
p
oel
Fixed SEGV in g
_
c
h
i as d
e
scribed in bug 430
.
commit
|
commitdiff
|
tree
2010-06-10
David van der Spoel
Added option -nopbc to
g
_rmsd
i
st in
order
to fix
commit
|
commitdiff
|
tree
2010-06-10
David
va
n
de
r
Spoel
P
eda
n
tic change in the c
h
eck whether a file
n
ame is
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David va
n
der
S
p
o
e
l
Renamed some
p
r
o
grams to follow t
h
e
g_
doc
t
rine
:
luck
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
D
a
v
id van der
S
p
oel
Clean
e
d up and
rename
d
f
il
e
s in
n
g
m
x dir
e
c
t
ory to be
t
ter
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David van der S
p
oe
l
Rena
m
ed some
f
iles in a
r
oundabout w
a
y to
adhere
to
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David van der Spoel
R
emoved average
.
c, t
h
a
t
functio
n
ality is now
i
n g_anal
y
ze
.
commit
|
commitdiff
|
tree
2010-06-10
David va
n
der Spoel
Fi
x
e
d
stra
n
g
e
typo
i
n
gmx_dih
.
c
commit
|
commitdiff
|
tree
2010-06-06
David van der Spoel
Moved
w
arning mess
a
g
e
in add_ato
m
ty
p
e
t
o be printed
.
.
.
commit
|
commitdiff
|
tree
2010-06-03
Dav
i
d van der Spoel
Mad
e
x2top (v
e
ry) slightly function
a
l again
.
Still
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van der Spoel
Changed error mes
s
age for se
t
tl
e
problems, such that
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
D
avid van de
r
Spoel
Added expl
i
cit ang
l
e in ACE decl
a
ration in gromacs
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
Davi
d
van der Spoel
Fixed type in
gm
x
_
morph
.
c:
efTRO -> efTRX which lead
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van der Sp
o
e
l
Fixed bug 396
.
In fact i
t
wa
s
a
l
ready
f
ixed partly
.
commit
|
commitdiff
|
tree
2010-06-02
David va
n
der Spoel
Fixed bug 401 by i
m
pl
e
menting the
p
roposed
p
a
t
c
h
th
a
t
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van der Spoel
Fixed bug 381
by a
d
ding
t
he
number
o
f
the first a
t
om
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van der S
p
oel
F
i
xed bug 349
.
The fil
e
m
a
de wit
h
t
he -vis o
p
tion has
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van d
e
r Spoel
Merge branch 'maste
r
' of git
.
g
r
omacs
.
org:gro
m
a
c
s
commit
|
commitdiff
|
tree
2010-06-02
David van
d
er Spoel
Removed option CAN_DT from g_msd,
s
ince it cannot handl
e
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
D
a
vid van de
r
Spoel
In
c
r
e
ased
b
u
ffer
size for reading in a whole fil
e
a
t
.
.
.
commit
|
commitdiff
|
tree
2010-05-25
David van
d
er Spoel
Merge
b
r
a
nc
h
'master' of
git
.
gromacs
.
org:grom
a
cs
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2010-05-25
David
v
an der
S
poel
Adde
d
one more!
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tree
2010-05-24
David van der Spoel
Removed C+
+
style co
m
ments in
m
d
run
.
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