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
Added fatal error for when people use energy files for computing dipoles. This
2010-12-09
David van der Spoel
Added fa
t
al error
f
or
when people use energy
f
iles
.
.
.
commit
|
commitdiff
|
tree
2010-11-28
David van der Spoel
Fi
x
e
d
bugzilla 616 a
b
out formatting in the he
l
p
t
ex
t
.
commit
|
commitdiff
|
tree
2010-11-26
David van der S
p
oe
l
Fixed SEGV bug i
n
g_s
h
am
.
commit
|
commitdiff
|
tree
2010-11-18
David van
der Spoel
Made printing
in check_mu
l
ti_init
c
o
nditio
n
al, depending
.
.
.
commit
|
commitdiff
|
tree
2010-11-02
Davi
d
v
a
n der Spoe
l
F
ix
e
d
bu
g
608 by throwing
a
fatal
e
rror i
n
grompp
.
commit
|
commitdiff
|
tree
2010-10-28
David va
n
d
e
r Spoel
Merge
branch 'release-
4
-5-pat
c
hes
'
of git
.
gromacs
.
or
g
.
.
.
commit
|
commitdiff
|
tree
2010-10-08
David v
a
n der Spoel
Merge branch 'release-4-
5
-patches' of git
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-10-07
David van
d
er Spoel
Fixed compilation issues with C99 compatibility
.
commit
|
commitdiff
|
tree
2010-10-07
Dav
i
d v
a
n der S
p
oel
F
ixe
s
and sm
a
ll addi
t
ions to
g
_
w
ham, due
t
o
Jochen
.
.
.
commit
|
commitdiff
|
tree
2010-09-28
D
a
vid van der Spoel
Re-added g_k
i
n
e
tics to src/tool
s
/Makef
i
le
.
am
commit
|
commitdiff
|
tree
2010-09-25
David van der
S
poe
l
A
d
d
ed soft
w
are
-
r
e
lat
e
d quote
commit
|
commitdiff
|
tree
2010-09-24
David van der Sp
o
e
l
Upd
a
ted to reflect bug 557
.
commit
|
commitdiff
|
tree
2010-09-20
David van der Spoel
M
e
rge
b
r
a
n
ch 'release-4-5-patches' of
g
it@git
.
gromacs
.
.
.
commit
|
commitdiff
|
tree
2010-09-20
David van der Spoel
F
i
xed bug http://bugzill
a
.
groma
c
s
.
org/
s
how
_
bug
.
cgi
.
.
.
commit
|
commitdiff
|
tree
2010-09-16
David van
der Spoel
Corrected name
of
one of th
e
d
evelopers li
s
te
d
in header
.
commit
|
commitdiff
|
tree
2010-09-14
David van
der Sp
o
el
Fixed bug 553 by
c
hecking
whe
t
h
er an
a
to
m
n
a
me is l
o
nger
.
.
.
commit
|
commitdiff
|
tree
2010-09-12
Davi
d
v
an der Spoel
Fixed demo
to work wi
t
h new pdb2gmx th
a
t requires two
.
.
.
commit
|
commitdiff
|
tree
2010-08-25
D
a
vid van
d
er Spoel
Made genrestr -constr to
pr
o
d
u
ce constraints of type
.
.
.
commit
|
commitdiff
|
tree
2010-08-22
D
a
v
i
d van de
r
Spoel
Fixed b
u
g 417
.
commit
|
commitdiff
|
tree
2010-08-19
David van der Spoel
Fixes more m
i
sery in function s
k
i
pstr, where
point
e
rs
.
.
.
commit
|
commitdiff
|
tree
2010-08-19
David van de
r
S
p
oel
Added two
m
issin
g
includ
e
files
.
Fix
e
d horr
i
ble
c
o
ding
.
.
.
commit
|
commitdiff
|
tree
2010-08-04
David van der Sp
o
el
F
i
xe
d
reus
e
of
v
ariable
a
s
te
m
p var
i
a
b
le before pr
i
nting
.
.
.
commit
|
commitdiff
|
tree
2010-08-03
Da
v
id v
a
n
der Spoe
l
Fixed bug 487 according to p
r
ovided patch
.
commit
|
commitdiff
|
tree
2010-08-03
David van
de
r
Sp
o
el
F
ix
e
d
doc
u
m
e
n
t
ation
t
ext accordin
g
to bugzilla 486
commit
|
commitdiff
|
tree
2010-08-01
D
avid van d
e
r
Spoel
Merge b
r
anch 'releas
e
-4-5-patche
s
' of git
.
gr
o
mac
s
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-01
D
avid van der Spoel
Moved pdb2top
.
h from s
r
c/kern
e
l to inclu
d
e to allo
w
.
.
.
commit
|
commitdiff
|
tree
2010-07-31
David van de
r
Sp
o
el
Renamed
t
ypen
a
m
e
to m
y
_typename in
i
n
d
ex
.
c since typenam
e
.
.
.
commit
|
commitdiff
|
tree
2010-07-15
Dav
i
d van d
e
r
Spoe
l
Fixed
c
o
mpilation issue corresponding to b
u
g 468
commit
|
commitdiff
|
tree
2010-07-14
David van der Spoel
Fixed bug 467
rea
l
ting to pdb
2
gmx
o
u
t
p
ut
o
f
the water
.
.
.
commit
|
commitdiff
|
tree
2010-07-14
David van
d
er Spoel
Add
e
d citation for
scattering
f
acto
r
s
.
Use
d
in g_
r
df
.
.
.
commit
|
commitdiff
|
tree
2010-07-14
David van der
Spoel
Add
e
d m
o
re
a
tom
s
to the scattering factor da
t
a f
i
l
e
.
commit
|
commitdiff
|
tree
2010-07-14
Davi
d
van
d
er Spoel
Fixed bug 462
.
pdb2gmx should
n
o
w
p
roduce the correct
.
.
.
commit
|
commitdiff
|
tree
2010-07-13
David van d
e
r Spoel
F
i
xed bug 4
6
6
by
c
ommenting out the offending lines
.
.
.
commit
|
commitdiff
|
tree
2010-07-12
David van
der Spoel
Merge branch 'master' o
f
git@git
.
grom
a
cs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-12
David van der Spoel
Added in
i
tialization of p
b
c s
t
ruct i
n
genbo
r
n
.
c
.
commit
|
commitdiff
|
tree
2010-07-09
David van der Spoel
Added initializatio
n
of pbc structure be
f
ore calc_gb_forces
.
.
.
commit
|
commitdiff
|
tree
2010-07-08
David van d
e
r Spoel
Merge branch '
m
aster'
of gi
t
.
g
ro
m
acs
.
org:gromac
s
commit
|
commitdiff
|
tree
2010-07-08
D
avid
v
a
n
de
r
Spoel
Added bondedtype
s
s
e
cti
o
n to rtp files
.
It might be
.
.
.
commit
|
commitdiff
|
tree
2010-07-08
David van der Spo
e
l
Removed possible SEGVs in rmpbc in c
a
se ePBC = No
.
commit
|
commitdiff
|
tree
2010-07-08
D
avid van de
r
Spoel
Merge b
r
anch 'm
a
ster' of git
.
g
r
o
macs
.
org:g
r
omacs
commit
|
commitdiff
|
tree
2010-07-07
David van der Spoe
l
Merge
branch 'ma
s
ter' of git
.
gromacs
.
org:grom
a
c
s
commit
|
commitdiff
|
tree
2010-07-07
David
v
a
n der Spoel
Fixed miser
a
b
le bu
g
in c
o
mm
r
ec
.
h where an int arra
y
.
.
.
commit
|
commitdiff
|
tree
2010-07-06
Davi
d
van der Spoel
F
ixed
b
ug
in gmx_su
m
f_co
m
m
where
a
double
a
rray was
.
.
.
commit
|
commitdiff
|
tree
2010-07-05
David van der Spoel
Merge
bra
n
ch 'mas
t
er' of git
.
gr
o
m
a
cs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-05
Davi
d
va
n
der Spoel
Merge branch 'm
a
ster'
of git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-05
Da
v
i
d van de
r
S
p
o
el
A
d
ded sf
a
c
t
or
.
d
a
t to
the ins
t
allation targets in share
.
.
.
commit
|
commitdiff
|
tree
2010-07-03
D
a
v
id van der S
p
oel
Fixed in
c
lude stat
e
ment
s
such
t
hat do
u
ble
p
recision
.
.
.
commit
|
commitdiff
|
tree
2010-07-02
Dav
i
d van
der Spoel
Merge branch 'master' of g
i
t
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-02
D
avid van der Spoe
l
Mad
e
removing
pbc no
n
-
s
tatic
.
This
affects many a
n
aly
s
i
s
.
.
.
commit
|
commitdiff
|
tree
2010-07-02
Dav
i
d
v
an der
Spoel
M
erge branch 'master
'
of git
.
groma
c
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-02
David v
a
n der
Spoel
F
i
xed bug
http://bugzilla
.
gromacs
.
org/show
_
bug
.
cgi
.
.
.
commit
|
commitdiff
|
tree
2010-06-30
D
avid van der S
p
oel
Fixed
http://b
u
gzilla
.
g
r
omacs
.
o
r
g/show_bug
.
cgi?id=457
.
.
.
commit
|
commitdiff
|
tree
2010-06-30
David van der
S
po
e
l
M
e
rge branch '
m
aster' of git
.
gr
o
macs
.
org:gro
m
acs
commit
|
commitdiff
|
tree
2010-06-30
David van
der
S
poel
Fixed bug in b-fa
c
tors output
by g
_
confr
m
s
.
They were
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
Davi
d
van der Spoel
Added mi
s
s
ing argument
s
tep to t
r
otter_up
d
ate
.
How
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
D
avid van
der Spoel
Merge branch 'master' of git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-27
David van de
r
Spoel
Updated C
M
akeLists
.
txt in ng
m
x
directory to exclude
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
Da
v
id van der S
p
oel
Fixed many is
s
ues
r
e
g
a
r
ding to comp
i
lation with C+
.
.
.
commit
|
commitdiff
|
tree
2010-06-18
Dav
i
d van der Sp
o
el
Fixed Makefile
.
am leadi
n
g
t
o
w
a
r
nings
.
commit
|
commitdiff
|
tree
2010-06-14
D
avi
d
van
der Spoel
Fixe
d
make_edi
.
c
commit
|
commitdiff
|
tree
2010-06-14
David van der Spoel
Me
r
g
e
branch 'mast
e
r' of git
.
grom
a
cs
.
org:gromac
s
commit
|
commitdiff
|
tree
2010-06-14
Da
v
id
v
an de
r
S
p
oel
A
dded more fixes
in comment texts, generously pr
o
vided
.
.
.
commit
|
commitdiff
|
tree
2010-06-12
Dav
i
d
van
der Spoel
Fi
x
e
d
a
lot of sp
e
l
l
in
g
er
r
ors in
c
omments and
d
ocumentati
o
n
.
.
.
commit
|
commitdiff
|
tree
2010-06-11
David van der Spoel
Merge
b
ranch 'master' of git
.
g
romacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-11
David van der Spo
e
l
Fi
x
e
d
f
o
rce field
f
iles
f
or ATP
in
order
t
o clear bu
g
commit
|
commitdiff
|
tree
2010-06-10
Da
v
id van der Spoel
Merge bra
n
ch
'ma
s
t
er' of g
i
t
.
groma
c
s
.
org
:
gromacs
commit
|
commitdiff
|
tree
2010-06-10
David v
a
n
der Spo
e
l
M
a
d
e legend more or less w
o
rk in
g
_
chi
.
Don't
k
now
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David van der
S
poel
Fix
e
d SEGV in g_chi as d
e
scribed in
bug 430
.
commit
|
commitdiff
|
tree
2010-06-10
David van der Spoel
Added o
p
tion -nopb
c
to g_rmsdist in o
r
d
e
r to fix
commit
|
commitdiff
|
tree
2010-06-10
David van der S
p
oel
Pedan
t
ic change in the c
h
eck whether a filen
a
me is
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David
v
a
n der Spoel
Ren
a
me
d
some
programs to follow
the g_ doctrine:
lu
c
k
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David
van
der Spoel
Cleaned
u
p and renam
e
d fi
l
es in ngmx
d
irecto
r
y t
o
b
e
tter
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David van der Spoel
Renamed some f
i
les in
a roundabout way
t
o a
d
h
e
re to
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
D
avid
v
an der
S
p
oel
R
emoved a
v
erage
.
c, that functional
i
ty is now in
g
_analyze
.
commit
|
commitdiff
|
tree
2010-06-10
D
avid van der Spoe
l
F
ixed stra
n
ge typo in gmx_di
h
.
c
commit
|
commitdiff
|
tree
2010-06-06
David va
n
der
Spoel
Moved warning mes
s
age
in
add_atomtype to b
e
pri
n
ted
.
.
.
commit
|
commitdiff
|
tree
2010-06-03
David van
d
er Sp
o
el
M
a
de x2top
(
ve
r
y
)
slight
l
y
functi
o
n
al
a
g
ain
.
Still
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van der Spoel
Changed error message for
s
ettle
p
roblems, such that
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David
v
an der
Spoel
Added expli
c
i
t
an
g
le
in AC
E
declaration in grom
a
cs
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van d
e
r Spoel
Fixed type in gmx
_
m
orph
.
c:
efTRO -> efTRX wh
i
c
h lead
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David va
n
d
e
r
Spoel
Fixed bug 396
.
In fact it was already
fixed p
a
rt
l
y
.
commit
|
commitdiff
|
tree
2010-06-02
Da
v
id van
der Spoel
Fixe
d
bug 4
0
1
b
y
i
m
pleme
n
ting the proposed
pa
t
ch that
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van der Spoel
Fi
x
ed
bug 381
b
y addi
n
g
t
he num
b
er of the firs
t
a
tom
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
D
avid van der
S
poel
Fixed bug 3
4
9
.
T
h
e
file m
a
de wi
t
h
th
e
-vis opt
i
on has
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
Davi
d
van
de
r
Spoel
M
e
rg
e
branch 'master' of
git
.
gromacs
.
o
rg:gromacs
commit
|
commitdiff
|
tree
2010-06-02
David van der Sp
o
el
Removed
o
ption CAN
_
D
T from g_msd, since i
t
c
annot handle
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van der Spoel
I
ncreased buffer
size for reading in a whole file
at
.
.
.
commit
|
commitdiff
|
tree
2010-05-25
D
a
vid van der Spoel
Me
r
ge branch 'mas
t
e
r
'
o
f git
.
gromacs
.
org:
g
romac
s
commit
|
commitdiff
|
tree
2010-05-25
David van der Spoel
A
d
ded
one more!
commit
|
commitdiff
|
tree
2010-05-24
Davi
d
van
d
er Spoel
Removed C++ style c
o
mments
i
n
mdrun
.
commit
|
commitdiff
|
tree
2010-05-21
Davi
d
van der Sp
o
el
Fixed
comp
i
l
ation warnings and
r
em
o
ved s
p
urious C+
.
.
.
commit
|
commitdiff
|
tree
2010-05-21
Dav
i
d van der Spoel
Added 1
commit
|
commitdiff
|
tree
2010-05-20
David
van der Spoel
Made g
_
analyze compile aga
i
n,
but ot link yet
.
commit
|
commitdiff
|
tree
2010-05-19
David v
a
n d
e
r Spoel
M
erge br
a
nch 'master' of
git
.
g
romacs
.
o
rg:grom
a
cs
commit
|
commitdiff
|
tree
2010-05-19
Davi
d
van der S
p
oel
Added
c
heck
in read_pdb
for exi
s
tence of t_resinf
o
.
.
.
commit
|
commitdiff
|
tree
2010-05-18
David van der Spoel
Added a cool
q
u
o
te,
a
nd rem
o
ved two comma's in o
p
enmp
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
D
a
v
i
d
v
a
n
der Spoel
Merge branch 'm
a
ster' of git
.
groma
c
s
.
org:g
r
omacs
commit
|
commitdiff
|
tree
2010-05-16
David
v
an der Spoel
Fixed scatte
r
ing function
c
ode in g_rdf
.
A
new file
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
David van der Spoe
l
Added mu
l
ti r
e
gression a
n
alysis
t
o g
_
analyz
e
.
Se
e
i
nfo
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
David
v
an der Spoel
Fixed com
p
ilation issue in gemin
a
te
.
c
due to non-defined
.
.
.
commit
|
commitdiff
|
tree
next