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
Made new programs compile with gcc -pedantic.
2011-04-04
D
a
vid va
n
der Spoel
Made n
e
w
p
rog
r
a
m
s
compile w
i
th gcc
-
p
e
d
a
ntic
.
commit
|
commitdiff
|
tree
2011-04-04
David van d
e
r Spo
e
l
A
d
ded 1
a
nalysis too
l
manual
.
commit
|
commitdiff
|
tree
2011-04-04
David van
der Spo
e
l
Merg
e
br
a
nch 'release-4-5-patch
e
s' into
o
rderparm
commit
|
commitdiff
|
tree
2011-04-04
David
van de
r
Spoe
l
Latest fixes from Bjor
n
Steen Sae
t
hre
commit
|
commitdiff
|
tree
2011-03-24
David van der Spoel
Added Bj
o
rn's
code, impl
e
mented runni
n
g
a
verage filtering
.
commit
|
commitdiff
|
tree
2011-03-05
Da
v
id van der Spoel
Mer
g
e
b
ranch 'release
-
4
-
5-patches' of gi
t
@git
.
gromacs
.
.
.
commit
|
commitdiff
|
tree
2011-03-05
Dav
i
d van der Spoe
l
F
i
x
ed SEGV
i
n eneconv when u
s
i
ng the -e
f
lag
.
commit
|
commitdiff
|
tree
2011-01-30
David van de
r
Sp
o
el
Fixed mor
e
PB
C
and
i
ndex
i
ng stuff
.
commit
|
commitdiff
|
tree
2011-01-30
D
a
vid van der
Spoel
Fixed
t
ypo
.
commit
|
commitdiff
|
tree
2011-01-30
David
v
an de
r
S
poel
Merge branch 'release-4-5-patch
e
s
'
into orderparm
commit
|
commitdiff
|
tree
2011-01-29
David van
d
er Spoel
Merge branch 'release-4-5-patches' of git@git
.
g
romacs
.
.
.
commit
|
commitdiff
|
tree
2011-01-29
Davi
d
van der Spoel
Added co
d
e
i
n g_nmeig to compute the quantum co
r
r
e
ctio
n
s
.
.
.
commit
|
commitdiff
|
tree
2011-01-26
David van der
Spoel
M
e
rge b
r
a
nc
h
'
r
elease-4-5-patches' of git@g
i
t
.
gromacs
.
.
.
commit
|
commitdiff
|
tree
2011-01-22
David van der Spoel
Fixed bug 678 wh
i
ch was
d
ue
t
o calling gmx_fatal
w
itho
u
t
.
.
.
commit
|
commitdiff
|
tree
2010-12-26
Dav
i
d
van
d
e
r Spoel
Merge branc
h
'release-4-5
-
pat
c
hes' of git@git
.
g
roma
c
s
.
.
.
commit
|
commitdiff
|
tree
2010-12-25
David van der Spoel
A
d
ded warning i
n
g_di
p
oles
commit
|
commitdiff
|
tree
2010-12-23
David van der Spoel
Fixed bug in s
t
atistics which did n
o
t
a
llow
f
i
t
ting
.
.
.
commit
|
commitdiff
|
tree
2010-12-11
David van der Spoel
Mer
g
e bra
n
ch 'release-
4
-5-patches
'
of gi
t
.
gr
o
macs
.
or
g
.
.
.
commit
|
commitdiff
|
tree
2010-12-11
David van
de
r
Spo
e
l
Add
e
d 1
q
uote
.
commit
|
commitdiff
|
tree
2010-12-09
David van der Spoel
Added fatal err
o
r fo
r
when people use e
n
er
g
y fi
l
e
s
.
.
.
commit
|
commitdiff
|
tree
2010-11-28
Da
v
i
d
van der S
p
oel
Fixe
d
bugzilla 616 about f
o
r
m
a
tting i
n
the help
text
.
commit
|
commitdiff
|
tree
2010-11-26
D
a
vid va
n
der
S
p
oel
Fixed SEGV
b
ug
i
n
g
_sha
m
.
commit
|
commitdiff
|
tree
2010-11-18
David v
a
n der Sp
o
el
Mad
e
printing in check_multi_init c
o
nditi
o
nal, depending
.
.
.
commit
|
commitdiff
|
tree
2010-11-02
David
v
an der Spoel
Fixed
bug 60
8
by th
r
owing a fatal error in grompp
.
commit
|
commitdiff
|
tree
2010-10-28
David van de
r
Sp
o
el
Merge branch 'release-4-5
-
pa
t
ches'
o
f git
.
groma
c
s
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-10-08
David v
a
n
d
er S
p
oel
Merge branc
h
'release-4-5-patches' of g
i
t
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-10-07
David v
a
n der Spoel
F
i
x
e
d compilation issues with C99
c
om
p
atibility
.
commit
|
commitdiff
|
tree
2010-10-07
David van der Spoel
Fixes a
n
d small additions to g_wham, d
u
e to Joch
e
n
.
.
.
commit
|
commitdiff
|
tree
2010-09-28
D
a
vid van
d
er Spoel
Re-added g_kinetics to sr
c
/too
l
s/Makefile
.
am
commit
|
commitdiff
|
tree
2010-09-25
David
van der Spoel
Adde
d
software-related quo
t
e
commit
|
commitdiff
|
tree
2010-09-24
David van der Spoel
Upd
a
t
e
d
t
o refle
c
t bug
5
57
.
commit
|
commitdiff
|
tree
2010-09-20
David va
n
d
er S
p
o
e
l
M
erge
b
ranch 'release
-
4-5-patch
e
s' of g
i
t@git
.
gromacs
.
.
.
commit
|
commitdiff
|
tree
2010-09-20
D
a
vid va
n
der Spoel
Fixed bug http://bugzill
a
.
gromacs
.
org/s
h
ow_bug
.
cgi
.
.
.
commit
|
commitdiff
|
tree
2010-09-16
D
a
v
id v
a
n der Spo
e
l
Corrected name of
o
ne of the
dev
e
lopers
l
i
sted in header
.
commit
|
commitdiff
|
tree
2010-09-14
David van
d
e
r
S
p
oel
Fix
e
d bug 553 by check
i
ng whether a
n
at
o
m n
a
me is
lo
n
ger
.
.
.
commit
|
commitdiff
|
tree
2010-09-12
David van
d
er Spoel
Fixed d
e
mo
t
o work with n
e
w
pdb2gmx that requires
tw
o
.
.
.
commit
|
commitdiff
|
tree
2010-08-25
Dav
i
d van d
e
r
Spoel
Made gen
r
estr -constr to produce constra
i
nts
o
f
type
.
.
.
commit
|
commitdiff
|
tree
2010-08-22
David van der S
p
oel
Fi
x
e
d bug 41
7
.
commit
|
commitdiff
|
tree
2010-08-19
David van der
Spoe
l
F
ixes mo
r
e misery in f
u
nction skip
s
tr, where p
o
inter
s
.
.
.
commit
|
commitdiff
|
tree
2010-08-19
David van der Spoel
Added two missing i
n
c
lude fil
e
s
.
F
ixed horrible coding
.
.
.
commit
|
commitdiff
|
tree
2010-08-04
David van d
e
r Spoel
Fixed reuse of varia
b
l
e as tem
p
variable be
f
o
r
e pri
n
tin
g
.
.
.
commit
|
commitdiff
|
tree
2010-08-03
D
avi
d
van der Spoel
Fixed b
u
g 487 a
c
co
r
ding to provide
d
patch
.
commit
|
commitdiff
|
tree
2010-08-03
David va
n
der Spoel
Fi
x
ed documentation text according to bugz
i
l
la
486
commit
|
commitdiff
|
tree
2010-08-01
Dav
i
d
van der Spoe
l
Merg
e
branch 'release-4-5
-
patches' of
git
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-01
Davi
d
v
a
n der Spoel
Moved pdb2top
.
h fr
o
m sr
c
/kerne
l
to include
t
o allow
.
.
.
commit
|
commitdiff
|
tree
2010-07-31
David
van der Sp
o
el
Renamed typena
m
e to m
y
_
typename in index
.
c
si
n
ce
typename
.
.
.
commit
|
commitdiff
|
tree
2010-07-15
David van der
S
p
o
el
F
i
xed compila
t
ion issue corresponding to bug
4
68
commit
|
commitdiff
|
tree
2010-07-14
D
a
vid van der Sp
o
el
Fixed bug 467 realting to
pdb2g
m
x ou
t
put
of t
h
e water
.
.
.
commit
|
commitdiff
|
tree
2010-07-14
David
van der S
p
oel
Ad
d
ed cita
t
ion
for sca
t
tering factors
.
U
s
ed in
g_r
d
f
.
.
.
commit
|
commitdiff
|
tree
2010-07-14
David v
a
n der Spoel
Ad
d
ed more atoms
to
the scattering
f
actor data
f
ile
.
commit
|
commitdiff
|
tree
2010-07-14
David van de
r
Spoel
Fix
e
d
b
ug 462
.
pdb2gmx should now
p
ro
d
uce the corr
e
ct
.
.
.
commit
|
commitdiff
|
tree
2010-07-13
David
v
an de
r
Spo
e
l
Fixed bug 466 by com
m
enting
o
ut
t
he offending l
i
nes
.
.
.
commit
|
commitdiff
|
tree
2010-07-12
Da
v
id van der Spoel
M
erge branch 'master
'
of git@git
.
g
r
omacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-12
D
avid
v
an der Spoel
Added initializ
a
tion
o
f p
b
c
s
tru
c
t
in genbo
r
n
.
c
.
commit
|
commitdiff
|
tree
2010-07-09
Dav
i
d van der Spoel
A
dded initializat
i
on
of p
b
c struct
u
re before cal
c
_gb_forces
.
.
.
commit
|
commitdiff
|
tree
2010-07-08
David va
n
d
e
r Spoel
Merge br
a
n
ch
'm
a
ste
r
' of git
.
gromacs
.
org:gro
m
acs
commit
|
commitdiff
|
tree
2010-07-08
D
a
vi
d
van
der Spoel
Added bondedtype
s
section to rtp files
.
I
t might be
.
.
.
commit
|
commitdiff
|
tree
2010-07-08
David van der
Spoel
R
e
move
d
p
o
ssib
l
e SEG
V
s in
r
mpbc in case ePBC = No
.
commit
|
commitdiff
|
tree
2010-07-08
Davi
d
van der Sp
o
el
M
erge
b
r
a
nch
'
master' o
f
gi
t
.
gromacs
.
org:gro
m
acs
commit
|
commitdiff
|
tree
2010-07-07
David van d
e
r Spoel
Merge branch 'ma
s
ter' of git
.
g
romacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-07
David van der Spoel
Fix
e
d miserable bug in c
o
m
m
rec
.
h wh
e
re an i
n
t ar
r
a
y
.
.
.
commit
|
commitdiff
|
tree
2010-07-06
David v
a
n der Spoel
Fixed bug in
gmx_s
u
m
f_c
o
mm where a doub
l
e array was
.
.
.
commit
|
commitdiff
|
tree
2010-07-05
D
av
i
d van der Spoel
Mer
g
e
branch
'master'
of git
.
gr
o
ma
c
s
.
o
r
g:gr
o
macs
commit
|
commitdiff
|
tree
2010-07-05
David van
d
er Spoel
Merg
e
branch
'
master'
o
f
git
.
gro
m
acs
.
o
r
g:gromacs
commit
|
commitdiff
|
tree
2010-07-05
D
a
vid van der Sp
o
el
Ad
d
ed sfactor
.
d
at to the installation targe
t
s in share
.
.
.
commit
|
commitdiff
|
tree
2010-07-03
D
a
vid va
n
der Spoel
Fixed include statement
s
such th
a
t
do
u
ble pr
e
cision
.
.
.
commit
|
commitdiff
|
tree
2010-07-02
David van
der Spoel
Merg
e
branc
h
'mas
t
er' of git
.
grom
a
cs
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2010-07-02
D
a
vid van der Sp
o
e
l
M
ade removing pbc non-
s
tatic
.
This
affe
c
ts many analysis
.
.
.
commit
|
commitdiff
|
tree
2010-07-02
D
a
vid va
n
der Spo
e
l
Merge bran
c
h 'master' of
git
.
g
ro
m
acs
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2010-07-02
Davi
d
va
n
der Spoel
Fixed bug
http://bugzilla
.
gromacs
.
org/show_bu
g
.
cg
i
.
.
.
commit
|
commitdiff
|
tree
2010-06-30
David
v
an der
S
poel
Fixed http://
b
ugzill
a
.
gro
m
acs
.
o
r
g
/
show_bug
.
c
g
i?
i
d=457
.
.
.
commit
|
commitdiff
|
tree
2010-06-30
Dav
i
d v
a
n de
r
Spo
e
l
M
e
rge b
r
anch 'master
'
of git
.
gromacs
.
o
rg:gromac
s
commit
|
commitdiff
|
tree
2010-06-30
David van der Spoe
l
Fix
e
d bug in b-factors output by
g
_confrms
.
They
were
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
Davi
d
van
d
er Spoel
Added
missing arg
u
m
ent step to trott
e
r_update
.
How
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
David
v
an der Spoe
l
Merge br
a
nch
'master' of g
i
t
.
gromacs
.
o
r
g:
g
rom
a
c
s
commit
|
commitdiff
|
tree
2010-06-27
David van der Spoel
Updated CMake
L
is
t
s
.
txt i
n
ng
m
x directory to exclude
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
David van de
r
Sp
o
el
Fixed many
issues regar
d
ing to compilatio
n
with C+
.
.
.
commit
|
commitdiff
|
tree
2010-06-18
David
van der Spoel
Fixed Make
f
ile
.
am leadi
n
g to warnings
.
commit
|
commitdiff
|
tree
2010-06-14
Davi
d
van der Spoe
l
Fixed make_edi
.
c
commit
|
commitdiff
|
tree
2010-06-14
David
van der Spoel
M
e
rge branch 'master'
of git
.
groma
c
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-14
Davi
d
v
an der
Spoel
A
dded more f
i
x
e
s in
c
omment te
x
ts,
generously provided
.
.
.
commit
|
commitdiff
|
tree
2010-06-12
D
a
vid
van der Spoel
F
i
xed a lot of
spelling errors
i
n co
m
ments and docume
n
tation
.
.
.
commit
|
commitdiff
|
tree
2010-06-11
David van
d
er Spoel
Merge branch 'master' o
f
git
.
gr
o
macs
.
or
g
:
g
romacs
commit
|
commitdiff
|
tree
2010-06-11
David van de
r
Spoel
F
ixed force field f
i
les for
ATP in order
t
o clear bug
commit
|
commitdiff
|
tree
2010-06-10
D
avid van der Spoel
Merge branch 'master
'
of git
.
gromacs
.
or
g
:gro
m
acs
commit
|
commitdiff
|
tree
2010-06-10
David van der S
p
oel
Made legend
more o
r
less
w
ork in g_chi
.
D
on't
k
now
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David van
der S
p
oel
F
i
xed S
E
GV
i
n g
_
chi as descri
b
e
d in bug 430
.
commit
|
commitdiff
|
tree
2010-06-10
David van der Spoel
Added option -nopbc to g_rmsdis
t
in
order to fix
commit
|
commitdiff
|
tree
2010-06-10
D
a
vid van
der Sp
o
el
Pedan
t
ic change
in
the c
h
ec
k
whether
a
filename is
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David
v
a
n
d
e
r Spoel
R
e
named some programs to follow th
e
g_ doctrine: luck
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
Da
v
id v
a
n der Spoel
Cleaned up and r
e
named files in ngmx director
y
to
b
et
t
er
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David van der Spoel
Renamed some files
in
a r
o
undabout
w
ay to adhere to
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
Dav
i
d van der
S
poe
l
Remo
v
ed average
.
c, that fu
n
ctionality is now in g_
a
nalyze
.
commit
|
commitdiff
|
tree
2010-06-10
David van der Spoel
Fixed strange typo in gmx_d
i
h
.
c
commit
|
commitdiff
|
tree
2010-06-06
David van der Spoel
Moved warning message in a
d
d
_
atomtype to be printed
.
.
.
commit
|
commitdiff
|
tree
2010-06-03
David van der Spoel
Made x2top (very) slightly functio
n
al
a
gain
.
Still
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van der Spoel
Ch
a
nged error
m
es
s
age for
settle pro
b
l
ems
,
such that
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van der Spoe
l
Added
ex
p
licit
a
ngle in ACE
d
ecla
r
ation
i
n
g
romac
s
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van der Sp
o
el
Fixed t
y
pe in gmx_morp
h
.
c: efTRO -> efTR
X
which lead
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van d
e
r Spoe
l
Fixed
b
ug 39
6
.
In fact
i
t
w
as alr
e
ady
fixed partly
.
commit
|
commitdiff
|
tree
next