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A freeze group can now be allowed to move rigidly in some dimension by using "freezed...
2011-04-10
D
avid
v
an der Spo
e
l
Merge br
a
nch 'release
-
4-5-pat
c
hes' of git
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2011-04-10
David van
der Spoel
Added g_hydorder
.
1
man p
a
ge
.
commit
|
commitdiff
|
tree
2011-04-06
D
avid van der Spo
e
l
F
ixed header for gmx
_
conect_init
commit
|
commitdiff
|
tree
2011-04-04
Davi
d
van
d
e
r Spoel
Merge branch 'release-4-5-patches' of git
@
git
.
g
romacs
.
.
.
commit
|
commitdiff
|
tree
2011-04-04
David van der
S
poel
Removed superfluous file
.
commit
|
commitdiff
|
tree
2011-04-04
David van der
S
poel
Made new
pr
o
grams
comp
i
le
with gcc
-p
e
dantic
.
commit
|
commitdiff
|
tree
2011-04-04
David van der Spoel
N
ew entry
commit
|
commitdiff
|
tree
2011-04-04
David
van
der Spoel
Added 1 analysis tool
m
anual
.
commit
|
commitdiff
|
tree
2011-04-04
D
avid van
d
er Sp
o
el
M
erge b
r
a
nch 're
l
ease-4-5-p
a
tches' int
o
o
r
der
p
a
rm
commit
|
commitdiff
|
tree
2011-04-04
D
avid van
der Spoel
Latest fixes from Bjorn Steen Saethre
commit
|
commitdiff
|
tree
2011-03-24
D
a
vid van der S
p
oel
Added Bjorn's
c
ode, impleme
n
ted running average fil
t
er
i
n
g
.
commit
|
commitdiff
|
tree
2011-03-05
Davi
d
van
der Spoel
Mer
g
e branch 'release-4-5-patches' of git@git
.
gr
o
macs
.
.
.
commit
|
commitdiff
|
tree
2011-03-05
Dav
i
d
va
n
der Spoel
Fixed SEGV in eneconv when u
s
i
ng the -e flag
.
commit
|
commitdiff
|
tree
2011-01-30
David van der Spoel
Fix
e
d more PBC and inde
x
i
ng stuff
.
commit
|
commitdiff
|
tree
2011-01-30
David v
a
n der Sp
o
el
F
ixed
t
y
p
o
.
commit
|
commitdiff
|
tree
2011-01-30
David van der Spoel
Merge bran
c
h 'release-4
-
5-pa
t
ches' in
t
o orde
r
p
a
rm
commit
|
commitdiff
|
tree
2011-01-29
David van der
S
poel
Merge branch
'
r
e
lease-4-5-
p
atches' of git@git
.
g
r
oma
c
s
.
.
.
commit
|
commitdiff
|
tree
2011-01-29
Da
v
id
v
an
d
er Spoel
Added co
d
e
in
g
_nmeig to compute th
e
q
u
antum correct
i
ons
.
.
.
commit
|
commitdiff
|
tree
2011-01-26
David van de
r
S
poel
M
erge branch 'release-4
-
5-
p
atches' of git@
g
i
t
.
gr
o
macs
.
.
.
commit
|
commitdiff
|
tree
2011-01-22
David van der Spoel
Fi
x
ed bu
g
678 which was due to
call
i
ng
g
mx
_
fat
a
l with
o
ut
.
.
.
commit
|
commitdiff
|
tree
2010-12-26
David
v
a
n
der Spoel
Merge branch 'rel
e
ase-4
-
5-patches
'
of git@git
.
g
r
omac
s
.
.
.
commit
|
commitdiff
|
tree
2010-12-25
David van der
Spo
e
l
A
d
ded warning
in g_dip
o
les
commit
|
commitdiff
|
tree
2010-12-23
D
a
v
i
d van
der Spoel
Fix
e
d
b
u
g
i
n
statis
t
ics which did not allow fitti
n
g
.
.
.
commit
|
commitdiff
|
tree
2010-12-11
David van der Spoel
Me
r
ge branch '
r
eleas
e
-4
-
5
-patches' of gi
t
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-12-11
David van der Spoel
Added
1
q
u
ote
.
commit
|
commitdiff
|
tree
2010-12-09
Da
v
i
d
van der
Spoel
Added fatal error for when peop
l
e use en
e
rgy files
.
.
.
commit
|
commitdiff
|
tree
2010-11-28
D
avid
van der
S
poel
F
i
xed bugz
i
lla 616
about fo
r
mattin
g
in the help t
e
xt
.
commit
|
commitdiff
|
tree
2010-11-26
Davi
d
van der Spoel
F
ixed SEGV bug in g
_
sham
.
commit
|
commitdiff
|
tree
2010-11-18
D
avid va
n
de
r
Spoe
l
Made prin
t
ing i
n
check_multi_init c
o
ndi
t
ional, depend
i
n
g
.
.
.
commit
|
commitdiff
|
tree
2010-11-02
Dav
i
d
v
an der Spoel
F
ixed bug 608 by th
r
owing a fatal er
r
or
in grompp
.
commit
|
commitdiff
|
tree
2010-10-28
David van der Spoel
Merge b
r
anch 'release
-
4-5-patc
h
e
s' of git
.
gromacs
.
o
r
g
.
.
.
commit
|
commitdiff
|
tree
2010-10-08
David van der
S
p
oel
Merge branch
'release
-
4-5-p
a
tche
s
'
of git
.
gro
m
acs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-10-07
David van d
e
r Spoel
F
i
xed
co
m
pilation issues with C99 c
o
m
p
atibility
.
commit
|
commitdiff
|
tree
2010-10-07
David van der Spo
e
l
F
ixes an
d
small
ad
d
itions to g_wham, due to Joch
e
n
.
.
.
commit
|
commitdiff
|
tree
2010-09-28
David van de
r
S
p
oel
Re-added g_k
i
net
i
cs
to
s
rc/
t
ools/Makefile
.
am
commit
|
commitdiff
|
tree
2010-09-25
Da
v
id van der Sp
o
el
Added software-related quote
commit
|
commitdiff
|
tree
2010-09-24
D
a
vid van der Spoel
Updated to re
f
lect bug 557
.
commit
|
commitdiff
|
tree
2010-09-20
David van der Spoel
Merge
branch 'rel
e
a
se-4-5-p
a
tc
h
es' of git@git
.
gromac
s
.
.
.
commit
|
commitdiff
|
tree
2010-09-20
David v
a
n der Spoel
F
i
xed bug
h
ttp:
/
/bugzilla
.
gromacs
.
org/show_b
u
g
.
cgi
.
.
.
commit
|
commitdiff
|
tree
2010-09-16
David v
a
n der Spoe
l
Correct
e
d
name of one of the d
e
velopers lis
t
e
d
in
header
.
commit
|
commitdiff
|
tree
2010-09-14
David van
d
er Spoel
F
i
x
e
d bug 553
b
y
checkin
g
whether
an ato
m
n
a
me
is longer
.
.
.
commit
|
commitdiff
|
tree
2010-09-12
D
a
vid v
a
n der Spo
e
l
Fixed de
m
o
to w
o
rk
with new pdb2
g
mx that
r
equires
t
wo
.
.
.
commit
|
commitdiff
|
tree
2010-08-25
D
a
vid van de
r
Spoel
Made g
e
n
r
estr -cons
t
r to produce const
r
aints of
type
.
.
.
commit
|
commitdiff
|
tree
2010-08-22
David
v
a
n d
e
r Spoel
Fixed bu
g
4
17
.
commit
|
commitdiff
|
tree
2010-08-19
David
van
d
er S
p
oel
Fixes more mis
e
ry
in
f
unction s
k
ipstr, where pointers
.
.
.
commit
|
commitdiff
|
tree
2010-08-19
David van der Spoel
Added two missing include files
.
Fixed
h
orribl
e
c
o
ding
.
.
.
commit
|
commitdiff
|
tree
2010-08-04
Davi
d
van der S
p
o
e
l
F
i
xed reuse o
f
variabl
e
as temp va
r
iab
l
e bef
o
re p
r
inting
.
.
.
commit
|
commitdiff
|
tree
2010-08-03
David van der Spoel
Fixed bug 487 accord
i
n
g
to prov
i
ded patc
h
.
commit
|
commitdiff
|
tree
2010-08-03
D
a
vid van der Spoel
Fixed documentation text according to bug
z
i
l
la 486
commit
|
commitdiff
|
tree
2010-08-01
David van der Spoel
Merge branch
'r
e
l
e
ase-4-5-patches' o
f
git
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-01
Dav
i
d van d
e
r
Spoe
l
Moved pd
b
2top
.
h
from src/kernel
t
o inclu
d
e t
o
a
l
low
.
.
.
commit
|
commitdiff
|
tree
2010-07-31
David
van der Spoel
Renamed
typen
a
m
e to my_t
y
p
e
name in index
.
c s
i
nce type
n
ame
.
.
.
commit
|
commitdiff
|
tree
2010-07-15
David van
d
e
r Spoel
Fixed c
o
m
p
ilat
i
on iss
u
e
c
orres
p
onding
t
o bug 468
commit
|
commitdiff
|
tree
2010-07-14
David van der Spoel
Fix
e
d b
u
g 467 rea
l
ting to pdb
2
gmx output of
t
he wat
e
r
.
.
.
commit
|
commitdiff
|
tree
2010-07-14
David va
n
der Spoel
Added cita
t
ion for scatte
r
i
ng factors
.
U
s
ed in g_rdf
.
.
.
commit
|
commitdiff
|
tree
2010-07-14
D
avid van d
e
r Spoel
Added
more atom
s
to the sc
a
ttering factor
d
ata file
.
commit
|
commitdiff
|
tree
2010-07-14
David van d
e
r
Spoel
F
i
xed bug 46
2
.
pdb2
g
mx should now produce the correct
.
.
.
commit
|
commitdiff
|
tree
2010-07-13
Dav
i
d van der Spo
e
l
F
ixed
b
ug
466 by
commen
t
ing out
t
he offending lines
.
.
.
commit
|
commitdiff
|
tree
2010-07-12
David
v
an
der Spoel
M
erge branch 'master' of git@
g
it
.
grom
a
cs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-12
Da
v
id van der Spoel
Added initialization of pbc struct in genborn
.
c
.
commit
|
commitdiff
|
tree
2010-07-09
David van
der Sp
o
e
l
A
dded initializati
o
n
o
f
pbc str
u
cture before calc_gb
_
forces
.
.
.
commit
|
commitdiff
|
tree
2010-07-08
David va
n
der Spoel
Merg
e
bra
n
ch 'master' of git
.
gromacs
.
or
g
:
g
romacs
commit
|
commitdiff
|
tree
2010-07-08
David van der Spoel
Added bondedtypes s
e
c
t
ion to
rtp files
.
It might be
.
.
.
commit
|
commitdiff
|
tree
2010-07-08
D
avid van der Spo
e
l
Removed poss
i
ble SEGVs in rm
p
bc in case ePBC = N
o
.
commit
|
commitdiff
|
tree
2010-07-08
D
a
vid van
der Spoel
Merge branch 'master'
of
gi
t
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-07
D
a
v
id va
n
der
S
poel
M
e
rge bra
n
ch 'mas
t
e
r
' of gi
t
.
gromacs
.
or
g
:grom
a
c
s
commit
|
commitdiff
|
tree
2010-07-07
David van
d
er
S
poel
Fi
x
ed
mis
e
rable bug in co
m
mrec
.
h where an int arr
a
y
.
.
.
commit
|
commitdiff
|
tree
2010-07-06
David van der S
p
oel
Fixed
b
ug
in gm
x
_
s
um
f
_c
o
mm where a double
a
r
r
ay was
.
.
.
commit
|
commitdiff
|
tree
2010-07-05
David van der Spoel
M
e
r
ge
branch
'maste
r
' of git
.
g
romacs
.
or
g
:gromacs
commit
|
commitdiff
|
tree
2010-07-05
David va
n
der Spoel
Mer
g
e branch
'm
a
ster' of git
.
g
r
omacs
.
or
g
:gromac
s
commit
|
commitdiff
|
tree
2010-07-05
David v
a
n de
r
Spoel
Added sf
a
ctor
.
dat to the install
a
tio
n
target
s
in share
.
.
.
commit
|
commitdiff
|
tree
2010-07-03
David van der Spoe
l
Fixed include state
m
ents s
u
ch that double p
r
ecision
.
.
.
commit
|
commitdiff
|
tree
2010-07-02
David van der Spoel
Merge branch '
m
aster'
o
f git
.
gromacs
.
o
rg:gromacs
commit
|
commitdiff
|
tree
2010-07-02
David
v
an der Spoe
l
Made
removing pbc non-s
t
atic
.
Th
i
s
affects m
a
ny analysis
.
.
.
commit
|
commitdiff
|
tree
2010-07-02
David
van der Spoel
M
e
rge
b
ranch 'master' of git
.
grom
a
cs
.
org:groma
c
s
commit
|
commitdiff
|
tree
2010-07-02
David van d
e
r
S
p
oel
F
i
xed bug
http://bugzilla
.
gromacs
.
org/show
_
bug
.
cgi
.
.
.
commit
|
commitdiff
|
tree
2010-06-30
David v
a
n
d
er Spoel
Fixed ht
t
p://bugz
i
ll
a
.
gromacs
.
org/show_bu
g
.
cgi
?
id=457
.
.
.
commit
|
commitdiff
|
tree
2010-06-30
David van der Spoel
Merge branch 'm
a
ster' o
f
git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-30
Da
v
id van
d
er
Spo
e
l
Fixed bug in b-factors out
p
u
t
by g_confrms
.
They were
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
D
a
vid va
n
der Spoel
Added missing
a
rgument s
t
ep to trotter_
u
pdate
.
How
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
D
avid van
d
er Spoel
Me
r
ge
b
ranch 'master' o
f
git
.
g
r
omacs
.
o
rg:gromacs
commit
|
commitdiff
|
tree
2010-06-27
David va
n
d
e
r
Spoel
Updated CMakeLists
.
txt in ngmx
directory to exclude
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
D
a
vid va
n
d
e
r Spoel
Fixed
many
i
s
sues regarding to comp
i
lation with C+
.
.
.
commit
|
commitdiff
|
tree
2010-06-18
Dav
i
d
van de
r
Spoel
Fixed Makefile
.
a
m
l
e
ading t
o
warnings
.
commit
|
commitdiff
|
tree
2010-06-14
David
v
a
n
de
r
Spoel
Fixed make_edi
.
c
commit
|
commitdiff
|
tree
2010-06-14
Davi
d
van
d
er Spoel
Me
r
ge branch
'
maste
r
'
of git
.
gromacs
.
org:gromac
s
commit
|
commitdiff
|
tree
2010-06-14
D
avid v
a
n
d
er Sp
o
el
Added
more fi
x
es in co
m
ment texts, generously provided
.
.
.
commit
|
commitdiff
|
tree
2010-06-12
David van
d
e
r Spoel
F
i
xe
d
a lot of spelling erro
r
s
in
c
omments
a
nd documen
t
ation
.
.
.
commit
|
commitdiff
|
tree
2010-06-11
David van
der Sp
o
e
l
Merge br
a
nch 'maste
r
' of git
.
gromacs
.
o
r
g:g
r
omacs
commit
|
commitdiff
|
tree
2010-06-11
Davi
d
v
a
n der
Spo
e
l
Fixed
f
orce field fi
l
es for ATP in ord
e
r t
o
clea
r
bug
commit
|
commitdiff
|
tree
2010-06-10
David
v
an der Spo
e
l
Merge branch 'ma
s
ter'
o
f git
.
gr
o
macs
.
org:g
r
omacs
commit
|
commitdiff
|
tree
2010-06-10
D
a
v
i
d van der Spo
e
l
Made legen
d
more or
l
e
ss
w
ork
in
g
_chi
.
D
on't kn
o
w
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
Dav
i
d van der S
p
oel
Fixed SEGV in
g
_c
h
i
a
s
descri
b
e
d
i
n
b
ug 430
.
commit
|
commitdiff
|
tree
2010-06-10
D
avid v
a
n de
r
Spoel
Added
optio
n
-
n
o
pbc
to g_rmsdist i
n
o
rder to fix
commit
|
commitdiff
|
tree
2010-06-10
David van der Spo
e
l
P
e
d
an
t
ic change in the check whet
h
er a filename is
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
D
avid van d
e
r Spoel
Re
n
amed
some programs to foll
o
w the g_ d
o
ctrine: luck
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
Davi
d
van der S
p
oel
C
l
eaned
up a
n
d ren
a
med files in ngmx directory to b
e
tter
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David
v
a
n der Spoel
Renamed some files in a roundabout way to adh
e
re
t
o
.
.
.
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2010-06-10
David van der Spo
e
l
Remov
e
d average
.
c,
that functionality is now in g_an
a
lyze
.
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tree
2010-06-10
David
van
d
er Spoel
Fixed strange
typo
i
n gmx_dih
.
c
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