repo.or.cz
/
gromacs
/
rigid-bodies.git
/
search
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
log
|
graphiclog1
|
graphiclog2
|
commit
|
commitdiff
|
tree
|
refs
|
edit
|
fork
first
·
prev
·
next
Fixed SEGV in eneconv when using the -e flag.
2011-03-05
David van der Spoel
F
ixed
S
E
G
V
in ene
c
onv when using
th
e
-e flag
.
commit
|
commitdiff
|
tree
2011-01-29
D
a
v
id van der Spoel
Merge b
r
anch 'r
e
l
e
ase-4-5-patches' of git@git
.
g
romacs
.
.
.
commit
|
commitdiff
|
tree
2011-01-29
David van
d
er Spoel
Add
e
d
c
o
de in g_nmei
g
to compute t
h
e quantum corrections
.
.
.
commit
|
commitdiff
|
tree
2011-01-26
Da
v
id van
der Spo
e
l
Merge branch
'releas
e
-4-
5
-patches' of g
i
t
@git
.
gromacs
.
.
.
commit
|
commitdiff
|
tree
2011-01-22
David
v
a
n
der Sp
o
el
Fixe
d
b
u
g
6
7
8 which was due t
o
c
alling gmx_fatal with
o
ut
.
.
.
commit
|
commitdiff
|
tree
2010-12-26
David van de
r
Spoel
Merge br
a
nch 'rele
a
se-4-5-patche
s
' of git@g
i
t
.
gromacs
.
.
.
commit
|
commitdiff
|
tree
2010-12-25
David van d
e
r
S
p
o
e
l
Added wa
r
n
i
ng in g_dipoles
commit
|
commitdiff
|
tree
2010-12-23
David van der Sp
o
e
l
Fi
x
ed bug in statistics whi
c
h did
n
ot allow fi
t
ting
.
.
.
commit
|
commitdiff
|
tree
2010-12-11
D
a
v
i
d
van der Spoel
Merge b
r
anch 'release-4-5-patches' of
g
i
t
.
gr
o
macs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-12-11
Davi
d
va
n
de
r
Spoel
Adde
d
1
q
uo
t
e
.
commit
|
commitdiff
|
tree
2010-12-09
David van der Spo
e
l
A
dded fat
a
l e
r
ror f
o
r whe
n
pe
o
p
l
e use energy fil
e
s
.
.
.
commit
|
commitdiff
|
tree
2010-11-28
Da
v
id van der
S
p
o
el
Fixe
d
bugzi
l
la 616 about
f
o
rmatting
in
t
he
help
t
ext
.
commit
|
commitdiff
|
tree
2010-11-26
David van
d
er S
p
o
el
F
i
xed SEGV bug
i
n g_
s
h
a
m
.
commit
|
commitdiff
|
tree
2010-11-18
David va
n
d
e
r Spoel
M
ade printing in check_multi_init conditional, de
p
en
d
ing
.
.
.
commit
|
commitdiff
|
tree
2010-11-02
Da
v
id
van d
e
r
Spoel
Fixed bu
g
6
08
b
y
throw
i
ng a
f
atal error in grompp
.
commit
|
commitdiff
|
tree
2010-10-28
David van der Spoel
M
erge branch 'rele
a
se-
4
-5
-
patches'
of git
.
g
r
o
m
acs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-10-08
David van
der Spo
e
l
M
e
r
ge branch 'r
e
lease-4-5-patches' of git
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-10-07
D
avid van der S
p
oel
Fixed co
m
pi
l
ation issues w
i
th C99
c
ompatibi
l
ity
.
commit
|
commitdiff
|
tree
2010-10-07
D
a
vi
d
van der Spoel
Fixes and small
a
d
dition
s
to g_w
h
am, d
u
e to
Joche
n
.
.
.
commit
|
commitdiff
|
tree
2010-09-28
David v
a
n
d
er Sp
o
el
Re-added g_kin
e
ti
c
s
to src/
t
oo
l
s
/Makefile
.
am
commit
|
commitdiff
|
tree
2010-09-25
David van
der Spoe
l
Added sof
t
ware-
r
elat
e
d quot
e
commit
|
commitdiff
|
tree
2010-09-24
David van der Spoel
Updated to ref
l
ect
bug 557
.
commit
|
commitdiff
|
tree
2010-09-20
David v
a
n der
Spoel
Me
r
ge branch
'
releas
e
-4-5
-
patches' of git
@
git
.
gromac
s
.
.
.
commit
|
commitdiff
|
tree
2010-09-20
David
v
a
n der
Spoel
Fix
e
d bug http://bugz
i
lla
.
gromacs
.
org/show_
b
ug
.
c
g
i
.
.
.
commit
|
commitdiff
|
tree
2010-09-16
David van der
Spoel
Corre
c
ted name
of one of the
developers
listed i
n
hea
d
e
r
.
commit
|
commitdiff
|
tree
2010-09-14
David
van der Spoel
F
i
xed
bug 55
3
by
c
hecking whe
t
h
e
r an at
o
m
n
am
e
is longer
.
.
.
commit
|
commitdiff
|
tree
2010-09-12
David van der Spoel
F
i
xed demo to work with new pd
b
2gmx that requires two
.
.
.
commit
|
commitdiff
|
tree
2010-08-25
David van der Spoel
Made
g
enrestr -constr to
produce co
n
straints of
type
.
.
.
commit
|
commitdiff
|
tree
2010-08-22
David van der S
p
oel
Fixed b
u
g
417
.
commit
|
commitdiff
|
tree
2010-08-19
D
avid va
n
der Spoel
Fixe
s
mo
r
e mis
e
ry
in
function skipst
r
,
where pointers
.
.
.
commit
|
commitdiff
|
tree
2010-08-19
David van der S
p
oel
Added two mi
s
sing include files
.
Fixed horri
b
l
e
coding
.
.
.
commit
|
commitdiff
|
tree
2010-08-04
David van der Spoel
Fixed reuse of var
i
able
as tem
p
variable
before printing
.
.
.
commit
|
commitdiff
|
tree
2010-08-03
Da
v
id van der Spoel
Fixed bug 487 acc
o
rding t
o
p
r
ovided patch
.
commit
|
commitdiff
|
tree
2010-08-03
Dav
i
d
van de
r
Spoe
l
Fix
e
d documentat
i
on text acco
r
ding t
o
bugzi
l
la
486
commit
|
commitdiff
|
tree
2010-08-01
David van
d
er Spoel
Merge branch 'release-4-5
-
p
a
t
c
h
es' o
f
g
i
t
.
gr
o
macs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-01
David van der
Spoel
Moved pdb2
t
op
.
h from src/
k
ernel to
i
n
clude to al
l
ow
.
.
.
commit
|
commitdiff
|
tree
2010-07-31
David
van der Spoel
Renamed ty
p
ename
to my_t
y
pename in in
d
ex
.
c s
i
nce typename
.
.
.
commit
|
commitdiff
|
tree
2010-07-15
David van der
Sp
o
e
l
F
i
xed compilation i
s
s
u
e
c
o
rres
p
ondin
g
to bug 468
commit
|
commitdiff
|
tree
2010-07-14
David van
d
er
Spoel
Fixed bug 467 realting to p
d
b
2
gmx
o
utput of the water
.
.
.
commit
|
commitdiff
|
tree
2010-07-14
David van der Spoe
l
Added
citation for
s
c
attering
f
act
o
rs
.
U
s
ed in
g
_r
d
f
.
.
.
commit
|
commitdiff
|
tree
2010-07-14
Dav
i
d van der Spoel
A
dded more atom
s
t
o the scattering factor da
t
a
f
i
le
.
commit
|
commitdiff
|
tree
2010-07-14
Davi
d
van der Spoel
F
i
xed bug 462
.
pdb2gmx should now
produc
e
th
e
correct
.
.
.
commit
|
commitdiff
|
tree
2010-07-13
D
a
vid
van der Spoel
Fixed bug 4
6
6 by commenting out the o
f
fending
l
ine
s
.
.
.
commit
|
commitdiff
|
tree
2010-07-12
David van der
Spoe
l
Merg
e
branch 'master' of git@
g
it
.
gr
o
macs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-12
Da
v
id van de
r
Sp
o
el
Adde
d
initializati
o
n of pb
c
s
truct in gen
b
orn
.
c
.
commit
|
commitdiff
|
tree
2010-07-09
David v
a
n der S
p
oel
Added in
i
ti
a
l
iz
a
tion of pbc str
u
ctu
r
e before calc_
g
b_forces
.
.
.
commit
|
commitdiff
|
tree
2010-07-08
D
a
vid
v
an der Spoe
l
M
e
rge b
r
anch 'master'
o
f git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-08
David van der
S
poel
Added bo
n
dedty
p
e
s secti
o
n to rtp files
.
It
m
ight
be
.
.
.
commit
|
commitdiff
|
tree
2010-07-08
David
v
a
n
de
r
Spoel
Removed possi
b
le SEGV
s
i
n
r
m
p
b
c in case ePBC
=
No
.
commit
|
commitdiff
|
tree
2010-07-08
Dav
i
d
v
an der
Spoel
M
erge branch 'master' of
g
it
.
gr
o
macs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-07
Da
v
id van
der Spoel
Merg
e
b
r
anch 'master' of
g
it
.
g
roma
c
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-07
David van der Spoel
Fixed m
i
s
e
rable bug i
n
c
ommrec
.
h where an int
a
rr
a
y
.
.
.
commit
|
commitdiff
|
tree
2010-07-06
D
a
v
id v
a
n der
Spoe
l
Fixed b
u
g in gmx_sumf_comm where a
dou
b
le array was
.
.
.
commit
|
commitdiff
|
tree
2010-07-05
David van de
r
S
p
oel
Merge branch 'master' of git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-05
D
avid van der Spoel
Merge branch 'maste
r
' of git
.
gromacs
.
o
rg:gromacs
commit
|
commitdiff
|
tree
2010-07-05
David va
n
d
er Spoel
Added
s
facto
r
.
dat to th
e
installatio
n
targets in
s
hare
.
.
.
commit
|
commitdiff
|
tree
2010-07-03
Davi
d
van
der Spoel
F
ixed includ
e
statements s
u
c
h
t
h
at do
u
ble prec
i
s
i
on
.
.
.
commit
|
commitdiff
|
tree
2010-07-02
Da
v
id van der S
p
oel
Merge branc
h
'm
a
ster' of
g
i
t
.
g
r
omacs
.
org:groma
c
s
commit
|
commitdiff
|
tree
2010-07-02
D
a
v
id van de
r
Spoel
Made removi
n
g pbc
no
n
-stat
i
c
.
This affects many
analysis
.
.
.
commit
|
commitdiff
|
tree
2010-07-02
David van der Spo
e
l
Merge b
r
anch
'
master'
of
git
.
g
r
omacs
.
org
:
gromacs
commit
|
commitdiff
|
tree
2010-07-02
Davi
d
van d
e
r Spoel
F
i
xed
bug http://bugzilla
.
gr
o
macs
.
o
rg/show
_
bug
.
cg
i
.
.
.
commit
|
commitdiff
|
tree
2010-06-30
David v
a
n
der Spoe
l
Fixed http:
/
/
b
ugz
i
lla
.
gro
m
a
c
s
.
org/show_bu
g
.
cgi?id=4
5
7
.
.
.
commit
|
commitdiff
|
tree
2010-06-30
Dav
i
d van der Spoel
Merge branch 'master'
o
f git
.
g
romacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-30
Dav
i
d van
d
er S
p
oel
Fixed bu
g
in b-factors
output by
g_co
n
frms
.
T
h
ey were
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
David van d
e
r Spoe
l
A
dded missin
g
arg
u
m
e
nt s
t
ep to trott
e
r
_
update
.
How
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
David van de
r
S
p
o
e
l
M
er
g
e
b
ranch 'mas
t
e
r' of git
.
gr
o
m
acs
.
org:gr
o
m
ac
s
commit
|
commitdiff
|
tree
2010-06-27
Davi
d
van der Sp
o
el
U
p
dated CM
a
keLists
.
txt in
n
gmx directory to exc
l
ud
e
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
David van der Spoe
l
F
i
xe
d
many issue
s
regarding
t
o com
p
ila
t
i
o
n w
i
t
h
C+
.
.
.
commit
|
commitdiff
|
tree
2010-06-18
Da
v
i
d
van der S
p
oel
Fixe
d
Makefile
.
am le
a
di
n
g to wa
r
nings
.
commit
|
commitdiff
|
tree
2010-06-14
Da
v
id
van der Spoel
Fixed make_edi
.
c
commit
|
commitdiff
|
tree
2010-06-14
D
a
vid
v
an der Spoel
Merge branch 'mast
e
r' of git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-14
David van der Sp
o
e
l
Adde
d
more fi
x
es i
n
comment te
x
t
s
, generously provided
.
.
.
commit
|
commitdiff
|
tree
2010-06-12
David van der Spoe
l
Fixed a lot of
spel
l
ing er
r
ors in comments
a
n
d documentat
i
on
.
.
.
commit
|
commitdiff
|
tree
2010-06-11
Da
v
id v
a
n de
r
Spoel
Merge
branch 'master' of git
.
g
romacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-11
D
a
v
i
d van der
S
p
oe
l
F
i
x
e
d
force field f
i
les f
o
r ATP in
o
rder to
clear bug
commit
|
commitdiff
|
tree
2010-06-10
Dav
i
d
v
an
der
Spoel
Merge branch 'mast
e
r' of git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-10
Davi
d
van d
e
r S
p
oel
Ma
d
e legend more or
l
e
s
s work in g_chi
.
Don't kn
o
w
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David
v
an
d
er Spoel
Fixed SEGV
in g_chi
a
s des
c
rib
e
d in bug 430
.
commit
|
commitdiff
|
tree
2010-06-10
David van d
e
r
S
po
e
l
Added option
-
nopb
c
to g_rmsdist in order
t
o
fix
commit
|
commitdiff
|
tree
2010-06-10
David van der Sp
o
el
P
e
da
n
tic ch
a
nge i
n
t
h
e ch
e
ck w
h
ether
a
filename is
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
Da
v
id van der
S
poel
Renamed some progr
a
ms to f
o
ll
o
w t
h
e g_ doctrin
e
:
luck
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David van der Spoe
l
Clea
n
ed
up and renamed files in ngmx dir
e
ctory to b
e
tter
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
Dav
i
d
v
an der Spoel
Renamed some
f
i
l
es in a round
a
b
out wa
y
to adhere
t
o
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David v
a
n der Spoel
Removed ave
r
ag
e
.
c, that
f
u
nctiona
l
ity is n
o
w in g_analyze
.
commit
|
commitdiff
|
tree
2010-06-10
D
a
vid van der S
p
oel
Fixed strang
e
typo in gmx_dih
.
c
commit
|
commitdiff
|
tree
2010-06-06
David van
der
S
po
e
l
Moved
w
arnin
g
message in
add_atom
t
ype to
b
e pri
n
ted
.
.
.
commit
|
commitdiff
|
tree
2010-06-03
David van der
S
poel
Ma
d
e x2t
o
p (very) sligh
t
ly fu
n
ctional again
.
Still
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David v
a
n der Spo
e
l
Ch
a
n
g
ed err
o
r
mes
s
age for se
t
tle pr
o
blems
,
s
uch that
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van de
r
S
poe
l
Adde
d
expli
c
it angle in ACE declarat
i
on in gromacs
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van der Spoel
Fixed type in
gmx_
m
or
p
h
.
c: efTRO
-
> efTRX which lea
d
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David v
a
n der Spoel
Fixed bug 396
.
In fa
c
t it
was
alr
e
ady fixed part
l
y
.
commit
|
commitdiff
|
tree
2010-06-02
David van der Spo
e
l
F
i
x
e
d bug 401 b
y
implementi
n
g the prop
o
sed
patch that
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
Davi
d
van
d
er
Sp
o
el
Fixed bug 381 by adding th
e
number o
f
the f
i
rst atom
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van der S
p
o
el
Fixed bug
3
49
.
The file
made
wi
t
h the -vis option
h
as
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
D
avid van der Spoel
Merge bran
c
h 'master' of gi
t
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-02
David
v
an der Spoel
Rem
o
ved option C
A
N_DT
fro
m
g_msd, si
n
c
e it cannot
h
an
d
le
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
Davi
d
v
an
der Spoel
Incr
e
ased buffer
s
ize
f
or r
e
adin
g
i
n
a whole f
i
le at
.
.
.
commit
|
commitdiff
|
tree
2010-05-25
David v
a
n d
e
r S
p
oel
M
e
r
ge branch
'
m
aste
r
' o
f
git
.
g
r
o
macs
.
or
g
:gr
o
ma
c
s
commit
|
commitdiff
|
tree
2010-05-25
David v
a
n de
r
Spoel
A
d
ded one mor
e
!
commit
|
commitdiff
|
tree
2010-05-24
D
avid va
n
der Spo
e
l
Rem
o
ved C++ s
t
yle comments in mdrun
.
commit
|
commitdiff
|
tree
next