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Fixed documentation text according to bugzilla 486
2010-08-03
D
a
vi
d
van
d
er
S
poel
Fixed documentati
o
n text according to bugzilla 486
commit
|
commitdiff
|
tree
2010-08-01
David van der Spoel
M
erg
e
branch 'release-4-5-patches' of git
.
gromacs
.
or
g
.
.
.
commit
|
commitdiff
|
tree
2010-08-01
David van
d
e
r Spoel
M
o
ved pdb2top
.
h from
src/kernel t
o
in
c
lude to allow
.
.
.
commit
|
commitdiff
|
tree
2010-07-31
Dav
i
d van der Sp
o
el
Rename
d
type
n
ame
to
my_typename in index
.
c
since
t
ypename
.
.
.
commit
|
commitdiff
|
tree
2010-07-15
David van de
r
Spoel
Fixed compilation issue corresponding to bug 468
commit
|
commitdiff
|
tree
2010-07-14
David van
d
er Spo
e
l
Fix
e
d bug 467 realting to
p
db2g
m
x output
o
f the water
.
.
.
commit
|
commitdiff
|
tree
2010-07-14
Davi
d
van
d
e
r S
p
oel
Added citatio
n
for
s
cat
t
ering factors
.
Used in g_r
d
f
.
.
.
commit
|
commitdiff
|
tree
2010-07-14
David van der Spoel
Added more atom
s
to
t
h
e scattering fact
o
r
data f
i
l
e
.
commit
|
commitdiff
|
tree
2010-07-14
D
avid van de
r
Spoe
l
Fixed
bug 462
.
pdb2gmx sh
o
uld now
prod
u
ce th
e
correct
.
.
.
commit
|
commitdiff
|
tree
2010-07-13
D
avid van der
Spoel
Fixed
b
ug 466 by comment
i
ng o
u
t
the offend
i
ng lines
.
.
.
commit
|
commitdiff
|
tree
2010-07-12
David van
d
er
S
poel
Merge br
a
nch 'master' of g
i
t@git
.
grom
a
cs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-12
David van der
S
p
o
e
l
Added in
i
tialization of
p
bc st
r
uct in genbo
r
n
.
c
.
commit
|
commitdiff
|
tree
2010-07-09
David van der Spoel
Add
e
d initialization o
f
pb
c
structure befor
e
ca
l
c
_
gb_forces
.
.
.
commit
|
commitdiff
|
tree
2010-07-08
David van der Spoe
l
Merge br
a
nch 'mast
e
r' of git
.
grom
a
cs
.
org:gro
m
acs
commit
|
commitdiff
|
tree
2010-07-08
David van der S
p
o
e
l
Added bondedtypes section to
r
tp
f
il
e
s
.
It might b
e
.
.
.
commit
|
commitdiff
|
tree
2010-07-08
David van der Spoel
Re
m
oved pos
s
i
b
le SEGV
s
in rmpbc in case ePB
C
=
No
.
commit
|
commitdiff
|
tree
2010-07-08
David van der
S
poel
Merge
b
r
a
nch 'master' of g
i
t
.
gromacs
.
org:g
r
omacs
commit
|
commitdiff
|
tree
2010-07-07
David van de
r
Spoel
Merge bra
n
c
h 'master' of git
.
gro
m
acs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-07
D
a
vid van
d
er Spoel
F
i
x
e
d miserable b
u
g in
commrec
.
h where an
i
nt
a
r
ray
.
.
.
commit
|
commitdiff
|
tree
2010-07-06
Dav
i
d
van der Spoel
Fixed bug in gmx_sumf
_
comm where a double ar
r
ay was
.
.
.
commit
|
commitdiff
|
tree
2010-07-05
David
v
an der Spoel
Merge br
a
nch '
m
aster' of g
i
t
.
gromacs
.
org:
g
r
omacs
commit
|
commitdiff
|
tree
2010-07-05
David
van d
e
r S
p
oel
M
e
rge
b
ranch
'
master' of git
.
groma
c
s
.
or
g
:gromacs
commit
|
commitdiff
|
tree
2010-07-05
David v
a
n d
e
r
Spoel
A
dded s
f
ac
t
or
.
da
t
to the installation ta
r
gets in
s
hare
.
.
.
commit
|
commitdiff
|
tree
2010-07-03
David
v
a
n
der S
p
oel
Fix
e
d
include statements suc
h
tha
t
double
prec
i
sion
.
.
.
commit
|
commitdiff
|
tree
2010-07-02
D
a
v
i
d
van der Spoel
Merge
b
ranch 'master
'
of git
.
gromac
s
.
org:g
r
om
a
cs
commit
|
commitdiff
|
tree
2010-07-02
Da
v
id van der Sp
o
el
Made removing p
b
c
non-static
.
This
a
ffects many
analysis
.
.
.
commit
|
commitdiff
|
tree
2010-07-02
Da
v
id van der Spoel
M
erge branch
'
mast
e
r' of g
i
t
.
gromacs
.
org:
g
romacs
commit
|
commitdiff
|
tree
2010-07-02
David van
der Sp
o
el
Fixe
d
bug http://bugzilla
.
gromacs
.
org/s
h
o
w
_b
u
g
.
cgi
.
.
.
commit
|
commitdiff
|
tree
2010-06-30
D
avid van der Spoel
Fixed http://bugzilla
.
groma
c
s
.
or
g
/
s
h
ow_
b
ug
.
cgi?id=457
.
.
.
commit
|
commitdiff
|
tree
2010-06-30
D
a
vid
v
an
d
er Spoel
Merge
b
ranch 'ma
s
ter' of gi
t
.
gromacs
.
org:groma
c
s
commit
|
commitdiff
|
tree
2010-06-30
David van der Spoel
Fix
e
d
bug in b-
f
actors out
p
ut by g_conf
r
ms
.
They were
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
David
van de
r
Sp
o
e
l
Add
e
d missing
a
rgument
step to trotter_update
.
Ho
w
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
Davi
d
va
n
der Spo
e
l
Merge b
r
anch '
m
ast
e
r' of gi
t
.
gromacs
.
o
r
g:gromacs
commit
|
commitdiff
|
tree
2010-06-27
David van d
e
r
Spoel
U
p
dat
e
d
CMakeLists
.
txt in ngm
x
dir
e
ctory to exc
l
u
de
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
D
avid van de
r
S
poel
Fixe
d
many issues
regarding t
o
compilation
wi
t
h C+
.
.
.
commit
|
commitdiff
|
tree
2010-06-18
David van der Spoel
Fixe
d
Makefi
l
e
.
am l
e
ading to warnings
.
commit
|
commitdiff
|
tree
2010-06-14
David
v
an der Spoel
Fixed make_edi
.
c
commit
|
commitdiff
|
tree
2010-06-14
D
avid v
a
n
der
S
poel
Merge branch
'
master'
of git
.
gr
o
mac
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-14
Da
v
id van
d
er Spoel
A
d
ded more fixe
s
in commen
t
texts,
gener
o
usly pro
v
ided
.
.
.
commit
|
commitdiff
|
tree
2010-06-12
D
avi
d
van
de
r
Spoel
F
ixed a
l
ot of
spelling er
r
o
r
s in comments
a
nd documentation
.
.
.
commit
|
commitdiff
|
tree
2010-06-11
Da
v
id van
d
e
r Spoel
Mer
g
e bran
c
h 'master' of git
.
grom
a
cs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-11
D
avid van der Spoel
Fixed force fie
l
d file
s
fo
r
ATP in o
r
der to
c
l
ea
r
bug
commit
|
commitdiff
|
tree
2010-06-10
David
van d
e
r
S
poel
Merge
b
r
anch 'maste
r
' of git
.
g
r
omacs
.
or
g
:gro
m
acs
commit
|
commitdiff
|
tree
2010-06-10
Davi
d
van der Spoel
Made l
e
gend m
o
re or less
w
ork in
g
_chi
.
Don
'
t
k
now
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David
v
an der Spo
e
l
Fixed
SEGV in
g_chi as d
e
scribed in bug 4
3
0
.
commit
|
commitdiff
|
tree
2010-06-10
D
avid van der Spoel
Added op
t
ion
-
nopb
c
to
g
_rmsdis
t
in
orde
r
t
o fix
commit
|
commitdiff
|
tree
2010-06-10
Davi
d
van
der Spoel
Pedantic change
in the check w
h
e
ther a
f
ile
n
ame is
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David van der Spoel
Rena
m
ed s
o
me
p
rograms to
follow the g
_
doctrine: lu
c
k
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David
van der Spoel
Cleaned u
p
a
nd re
n
amed files i
n
ngmx directory to better
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David
van
d
er Spoel
Renamed some fi
l
es in a rou
n
dabout way
to adhere
t
o
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
Da
v
id
v
an der
S
p
oel
Removed a
v
erage
.
c
, t
h
a
t
funct
i
o
n
ality is n
o
w in
g
_analyze
.
commit
|
commitdiff
|
tree
2010-06-10
D
a
vid van der
S
p
o
e
l
Fixed strange ty
p
o in gmx_dih
.
c
commit
|
commitdiff
|
tree
2010-06-06
D
avid van
d
er Spoel
Moved
w
arning me
s
sage in add_atomty
p
e to be printed
.
.
.
commit
|
commitdiff
|
tree
2010-06-03
David van der Sp
o
el
Made x2top
(
very) slightly functio
n
al
a
gain
.
St
i
ll
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van der Spoel
Changed e
r
ror mess
a
ge for settle
p
roblems, su
c
h t
h
at
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van der Spo
e
l
Added explicit a
n
gle i
n
A
C
E declarati
o
n
in groma
c
s
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David
van der Spoel
Fi
x
e
d
type in gmx_morph
.
c: efTRO -> efTRX
which lead
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
D
a
vid van
d
er Spoe
l
Fix
e
d bug 396
.
In f
a
ct it wa
s
alrea
d
y fixed partly
.
commit
|
commitdiff
|
tree
2010-06-02
Da
v
id van der
Spoel
F
i
xed bug 4
0
1 by implementi
n
g the p
r
oposed
p
atch that
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
Dav
i
d van
der Spoel
F
i
xe
d
bug 381 b
y
adding t
h
e
n
umber of
the fi
r
st atom
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David va
n
d
e
r
Spoe
l
Fixed bug 349
.
The file
m
a
d
e with the -vi
s
o
p
tion
h
as
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David va
n
de
r
Spoel
Mer
g
e branc
h
'master' of git
.
gromacs
.
org:
g
romacs
commit
|
commitdiff
|
tree
2010-06-02
David van der S
p
oel
Re
m
o
v
ed o
p
tion CAN_D
T
fro
m
g_msd,
sinc
e
it cann
o
t handle
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
Da
v
id van de
r
Spoel
Incr
e
ased buffe
r
size for re
a
d
i
n
g
in a whol
e
file at
.
.
.
commit
|
commitdiff
|
tree
2010-05-25
David van der Spoel
M
erge bra
n
ch 'master' of git
.
gromacs
.
org:groma
c
s
commit
|
commitdiff
|
tree
2010-05-25
D
a
vid
v
an der Spoel
Add
e
d one more!
commit
|
commitdiff
|
tree
2010-05-24
David v
a
n der Sp
o
e
l
Removed C++ style commen
t
s in mdr
u
n
.
commit
|
commitdiff
|
tree
2010-05-21
Dav
i
d van d
e
r Spoel
Fi
x
ed compilation warnings a
n
d remov
e
d
spurious C+
.
.
.
commit
|
commitdiff
|
tree
2010-05-21
D
a
vid v
a
n
d
er S
p
oel
Added 1
commit
|
commitdiff
|
tree
2010-05-20
D
a
vid van der Spoel
Made g_an
a
lyze compile a
g
ai
n
,
but ot link
y
et
.
commit
|
commitdiff
|
tree
2010-05-19
David
van der
S
poe
l
Merge branch 'master' o
f
git
.
g
r
omacs
.
org:
g
r
o
macs
commit
|
commitdiff
|
tree
2010-05-19
David
v
an der
S
poel
Added check in read_p
d
b fo
r
existe
n
c
e
of t_resinfo
.
.
.
commit
|
commitdiff
|
tree
2010-05-18
D
a
vid van der
S
poel
A
d
ded a cool quote, and removed t
w
o comma's in openmp
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
Da
v
id van der Spoel
Merge b
r
anch
'
mast
e
r
'
of git
.
g
romacs
.
org:g
r
omacs
commit
|
commitdiff
|
tree
2010-05-16
David van der Sp
o
e
l
Fixed
s
catter
i
ng fu
n
ction c
o
de
i
n g_rdf
.
A new fil
e
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
Davi
d
van der Spo
e
l
Added
multi
r
egre
s
sion analysis to g_
a
n
a
lyze
.
See info
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
David van der Spoel
Fixed compilation issue
in
g
emin
a
te
.
c due to non-
d
efined
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
Davi
d
van der Spoel
Merge branch 'master'
o
f git@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-05-12
Dav
i
d van de
r
Spoel
M
er
g
e b
r
anch 'master' of gi
t
.
gr
o
macs
.
org:grom
a
cs
commit
|
commitdiff
|
tree
2010-05-12
David van der Spo
e
l
Delted two more superf
l
uous files
commit
|
commitdiff
|
tree
2010-05-11
D
a
vid van
d
er
S
poel
Clean
e
d up in top direc
t
o
ry
.
Moved
a
few o
l
d itp files
.
.
.
commit
|
commitdiff
|
tree
2010-05-11
David van der
S
poe
l
Moved pho
s
phate files in
t
o gmx
.
ff director
y
.
commit
|
commitdiff
|
tree
2010-05-11
David
van d
e
r S
p
o
el
M
o
ved
propanol
i
tp file top
o
pl
s
aa
.
ff, removed
t
wo
.
.
.
commit
|
commitdiff
|
tree
2010-05-02
Dav
i
d van d
e
r Spoel
Merge branch 'master' o
f
git@gi
t
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-04-30
David van d
e
r Spoel
Ad
d
ed one
commit
|
commitdiff
|
tree
2010-04-26
D
a
vid van der Spoel
Made hi
s
togramming sligh
t
l
y more flexible
.
Used in
.
.
.
commit
|
commitdiff
|
tree
2010-04-12
David van der Spo
e
l
Merge
b
r
anch 'master' of git@git
.
gro
m
acs
.
org:groma
c
s
commit
|
commitdiff
|
tree
2010-04-12
D
avid van de
r
S
p
oel
Cha
n
ged
t
h
e output of topolog
y
fi
l
es to in
c
lude the
.
.
.
commit
|
commitdiff
|
tree
2010-04-06
David van der Sp
o
el
Merge b
r
anch 'master
'
of git@g
i
t
.
gromac
s
.
org:grom
a
cs
commit
|
commitdiff
|
tree
2010-04-06
David van
d
er Sp
o
e
l
Added statement to set rtp to
N
U
L
L
.
commit
|
commitdiff
|
tree
2010-04-06
David van der Spoel
Revert
"
Ad
d
ed ar
g
ument
rtpna
m
e
t
o t_atoms_set_r
e
sin
f
o
.
.
.
commit
|
commitdiff
|
tree
2010-04-06
David va
n
d
er
S
p
oel
Ad
d
ed argument rtpnam
e
t
o
t_atoms_set_resinfo to avoid
.
.
.
commit
|
commitdiff
|
tree
2010-04-04
David
v
an der
S
poel
Added o
n
e
.
commit
|
commitdiff
|
tree
2010-04-04
David van der Spoel
Merge b
r
a
nch 'master' of g
i
t
.
gromac
s
.
org:gro
m
acs
commit
|
commitdiff
|
tree
2010-03-31
D
a
vid van der Spoel
Added
one
commit
|
commitdiff
|
tree
2010-03-12
D
a
vid
van d
e
r Sp
o
el
M
e
rge branch 'mas
t
er' of git
.
gromacs
.
or
g
:
g
romacs
commit
|
commitdiff
|
tree
2010-03-12
D
avid van
d
er Spoel
Added f
l
u
sh
a
fter writi
n
g to debug file
commit
|
commitdiff
|
tree
2010-03-11
David van der
S
poe
l
Aded fun
c
t
i
on copy
_
t
_
atom
s
, updated function
a
dd_t_atoms
.
.
.
commit
|
commitdiff
|
tree
2010-03-10
Da
v
id van der S
p
oe
l
Merge branch '
m
a
ster' of
g
it@
g
it
.
groma
c
s
.
o
r
g:groma
c
s
commit
|
commitdiff
|
tree
2010-03-10
David van d
e
r
Spoel
Added routine a
d
d_t_atoms to
i
n
c
rease the
leng
t
h
of
.
.
.
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|
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