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A freeze group can now be allowed to move rigidly in some dimension by using "freezed...
2011-04-10
David
v
an d
e
r Spoel
Merge b
r
anch 're
l
e
a
se-4
-
5-patches' of g
i
t
.
groma
c
s
.
o
rg
.
.
.
commit
|
commitdiff
|
tree
2011-04-10
David van der Spo
e
l
Added g_hydo
r
der
.
1
ma
n
p
a
ge
.
commit
|
commitdiff
|
tree
2011-04-06
D
avid van der
Spoel
Fixe
d
hea
d
er
for gmx_co
n
ect_init
commit
|
commitdiff
|
tree
2011-04-04
David van der
Spoel
Merge bran
c
h 'release-4-5-patche
s
' of git@git
.
gromacs
.
.
.
commit
|
commitdiff
|
tree
2011-04-04
David van der Sp
o
el
Removed superfluous file
.
commit
|
commitdiff
|
tree
2011-04-04
David van der S
p
o
e
l
Made new
p
r
ogr
a
m
s
compil
e
with gcc -pedantic
.
commit
|
commitdiff
|
tree
2011-04-04
Da
v
id van der
Spoe
l
N
ew
e
ntry
commit
|
commitdiff
|
tree
2011-04-04
Da
v
i
d
van der Spoel
Added 1 analysis
t
ool manu
a
l
.
commit
|
commitdiff
|
tree
2011-04-04
D
a
vid va
n
der
Sp
o
el
Merg
e
branch '
r
elease-4-5-pat
c
hes' int
o
order
p
arm
commit
|
commitdiff
|
tree
2011-04-04
D
avid van d
e
r Spoel
L
a
t
est fix
e
s
from Bjorn St
e
en
S
aethre
commit
|
commitdiff
|
tree
2011-03-24
D
avi
d
van der Spoel
Added Bjo
r
n's code,
implemented
r
un
n
i
n
g a
v
e
r
age filteri
n
g
.
commit
|
commitdiff
|
tree
2011-03-05
David v
a
n der Spoe
l
Merge bran
c
h 'release-4-5
-
patch
e
s' of git@git
.
gromacs
.
.
.
commit
|
commitdiff
|
tree
2011-03-05
David van der S
p
o
e
l
F
ixed SEGV in eneconv w
h
e
n
us
i
ng the -e flag
.
commit
|
commitdiff
|
tree
2011-01-30
David
v
an der
S
poel
Fixed
m
ore
PB
C
and indexing s
t
uff
.
commit
|
commitdiff
|
tree
2011-01-30
David van
d
er Spoel
F
i
xed typo
.
commit
|
commitdiff
|
tree
2011-01-30
David v
a
n der Spo
e
l
Mer
g
e branch 'rele
a
se-4-5
-
patches'
i
nto o
r
derparm
commit
|
commitdiff
|
tree
2011-01-29
Da
v
id va
n
der S
p
oel
Merge branch 'release-4-
5
-patches'
o
f git@git
.
gr
o
macs
.
.
.
commit
|
commitdiff
|
tree
2011-01-29
Davi
d
van d
e
r Spoel
Added
code i
n
g_nmeig to comput
e
the quantum correction
s
.
.
.
commit
|
commitdiff
|
tree
2011-01-26
D
a
v
id van
d
er Spoel
Merge branch
'releas
e
-4-5-patches' of git@gi
t
.
gro
m
acs
.
.
.
commit
|
commitdiff
|
tree
2011-01-22
David van der
S
po
e
l
F
ix
e
d
bug 678 which was due
t
o callin
g
g
m
x_fatal without
.
.
.
commit
|
commitdiff
|
tree
2010-12-26
David va
n
der Spoel
M
e
rge br
a
nch '
r
e
leas
e
-4-5-patches'
o
f git@
g
it
.
gr
o
macs
.
.
.
commit
|
commitdiff
|
tree
2010-12-25
Dav
i
d van
d
er Sp
o
el
Added
w
a
rning i
n
g
_
dipol
e
s
commit
|
commitdiff
|
tree
2010-12-23
David
va
n
der Spoel
Fixe
d
bug
in stati
s
tics
which did not al
l
o
w
fitting
.
.
.
commit
|
commitdiff
|
tree
2010-12-11
Da
v
id van
d
er Spoel
Merge br
a
nch 'release-4-5-patc
h
es'
of git
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-12-11
D
avid van der Spoel
A
d
ded 1
quote
.
commit
|
commitdiff
|
tree
2010-12-09
Dav
i
d van
der Spoel
Added fatal error fo
r
when people use
e
nergy
files
.
.
.
commit
|
commitdiff
|
tree
2010-11-28
David van der Spoel
Fixed bugzilla 616 about formatt
i
n
g
in the h
e
lp
tex
t
.
commit
|
commitdiff
|
tree
2010-11-26
D
avid
van der Spoel
Fixed SEGV bug i
n
g_sham
.
commit
|
commitdiff
|
tree
2010-11-18
David van der Spoel
Made
printing in check_multi_init
c
ondi
t
ional,
depending
.
.
.
commit
|
commitdiff
|
tree
2010-11-02
D
a
vid van der Spoel
Fixed bug 60
8
by throwing a fatal error
i
n grompp
.
commit
|
commitdiff
|
tree
2010-10-28
D
a
vid
van der Spoel
Merge branch
'
release
-
4
-
5
-
patches' of
g
it
.
gromacs
.
o
r
g
.
.
.
commit
|
commitdiff
|
tree
2010-10-08
David van
der Spoel
Merge
b
ranch '
r
e
l
ease-4-5-patches' of git
.
groma
c
s
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-10-07
David van der S
p
oel
Fixed compi
l
ation i
s
sues with
C9
9
compatibi
l
ity
.
commit
|
commitdiff
|
tree
2010-10-07
David van der
Spoel
Fixes and small add
i
tion
s
to g_w
h
am, due to Jo
c
hen
.
.
.
commit
|
commitdiff
|
tree
2010-09-28
David van der Spoel
Re-added g_kin
e
tics
to src/tools/Makefile
.
am
commit
|
commitdiff
|
tree
2010-09-25
Dav
i
d van der
S
p
oel
Added software
-
rel
a
t
ed quote
commit
|
commitdiff
|
tree
2010-09-24
David van der
Spo
e
l
Updated to r
e
flect bug
5
57
.
commit
|
commitdiff
|
tree
2010-09-20
David
va
n
der Sp
o
el
Merge branch 'r
e
lease-4
-
5-patche
s
'
of git@git
.
gromacs
.
.
.
commit
|
commitdiff
|
tree
2010-09-20
D
a
vid van der
Spoel
Fixed bug http://bugzill
a
.
gromacs
.
org/show_bug
.
c
g
i
.
.
.
commit
|
commitdiff
|
tree
2010-09-16
D
a
vi
d
van d
e
r Spo
e
l
Corrected name of one of t
h
e d
e
v
e
lopers listed in header
.
commit
|
commitdiff
|
tree
2010-09-14
David van d
e
r Sp
o
el
Fixed b
u
g 553 by checking w
h
et
h
er an
a
t
o
m
name is
l
o
nge
r
.
.
.
commit
|
commitdiff
|
tree
2010-09-12
Dav
i
d van der Spoel
Fixed demo to work
w
i
th new pdb2g
m
x that r
e
q
u
ires two
.
.
.
commit
|
commitdiff
|
tree
2010-08-25
Dav
i
d
van der Spoel
Made genrestr -constr
to pro
d
uce constraints of
type
.
.
.
commit
|
commitdiff
|
tree
2010-08-22
David
v
an
d
e
r Spoel
Fixed
bug 417
.
commit
|
commitdiff
|
tree
2010-08-19
D
a
vid van der
S
p
o
el
Fixes
m
o
r
e
m
ise
r
y in function skipstr,
w
h
e
re po
i
n
t
ers
.
.
.
commit
|
commitdiff
|
tree
2010-08-19
David v
a
n der Spoel
Add
e
d two mis
s
ing inclu
d
e files
.
Fixed
hor
r
ible co
d
ing
.
.
.
commit
|
commitdiff
|
tree
2010-08-04
David va
n
der Spoel
Fix
e
d reu
s
e of variable as t
e
mp
v
ariable before prin
t
ing
.
.
.
commit
|
commitdiff
|
tree
2010-08-03
David van der Spoel
Fixed bug 487
acco
r
ding to
provided patch
.
commit
|
commitdiff
|
tree
2010-08-03
Da
v
id van der Spoel
F
i
x
e
d
docume
n
t
a
t
ion text according to bugzill
a
486
commit
|
commitdiff
|
tree
2010-08-01
D
a
vid van der Spoel
Merge bra
n
ch 're
l
ease-4-5-p
a
tches'
o
f git
.
gromac
s
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-01
David van der Spoe
l
M
o
ved pdb2top
.
h
f
rom src/kernel to
inc
l
ude to allow
.
.
.
commit
|
commitdiff
|
tree
2010-07-31
David
v
an d
e
r
Spoel
Renamed typename to my_ty
p
ename in index
.
c s
i
nce typename
.
.
.
commit
|
commitdiff
|
tree
2010-07-15
David van der Spoel
Fixed compila
t
ion issue corr
e
sponding t
o
bug 468
commit
|
commitdiff
|
tree
2010-07-14
David va
n
der Spoel
Fixed
b
ug
4
67
r
ea
l
t
i
n
g
to pd
b
2gmx output
o
f
the wat
e
r
.
.
.
commit
|
commitdiff
|
tree
2010-07-14
David van der Spoel
Add
e
d citation
f
o
r scattering factor
s
.
Used in g_rdf
.
.
.
commit
|
commitdiff
|
tree
2010-07-14
Davi
d
va
n
der
Spoe
l
Added more a
t
oms
t
o the s
c
att
e
ring fac
t
or data file
.
commit
|
commitdiff
|
tree
2010-07-14
David va
n
der S
p
o
el
Fixed bug 462
.
pdb
2
gmx shou
l
d n
o
w produce
t
he correct
.
.
.
commit
|
commitdiff
|
tree
2010-07-13
David van
d
er
S
poel
Fixe
d
bug 466 by comment
i
ng out t
h
e offendi
n
g l
i
nes
.
.
.
commit
|
commitdiff
|
tree
2010-07-12
Davi
d
van der Spoel
Merge branch 'master'
of
git@g
i
t
.
gromacs
.
org:groma
c
s
commit
|
commitdiff
|
tree
2010-07-12
David van
de
r
Spoel
Added i
n
i
tializ
a
t
ion of pbc struct in gen
b
orn
.
c
.
commit
|
commitdiff
|
tree
2010-07-09
David v
a
n der Sp
o
el
Ad
d
ed
i
nitialization of pbc struct
u
re before calc_gb
_
f
orces
.
.
.
commit
|
commitdiff
|
tree
2010-07-08
D
a
v
i
d van der Spoe
l
Mer
g
e b
r
anch 'master' of git
.
grom
a
cs
.
org
:
grom
a
cs
commit
|
commitdiff
|
tree
2010-07-08
Da
v
id va
n
de
r
S
p
oel
Added bond
e
d
t
ypes sect
i
on to rtp files
.
It might
be
.
.
.
commit
|
commitdiff
|
tree
2010-07-08
David
v
a
n der
S
p
oel
Remov
e
d possible SE
G
Vs in
r
mpbc in case ePBC =
N
o
.
commit
|
commitdiff
|
tree
2010-07-08
D
a
vid van der Spoel
M
e
rge branch
'
mas
t
er' of git
.
gromacs
.
org:
g
roma
c
s
commit
|
commitdiff
|
tree
2010-07-07
Davi
d
v
a
n
der Spo
e
l
M
erge branch
'master'
of git
.
gromacs
.
o
rg:
g
roma
c
s
commit
|
commitdiff
|
tree
2010-07-07
David van der Spoe
l
Fixed
m
iserable bug in
c
ommrec
.
h
wher
e
an
i
nt array
.
.
.
commit
|
commitdiff
|
tree
2010-07-06
D
avid
v
an
d
e
r
Sp
o
el
Fi
x
ed bug in gmx_sumf_comm where a doubl
e
array was
.
.
.
commit
|
commitdiff
|
tree
2010-07-05
David van der Spoel
M
e
rge branch 'master
'
o
f
git
.
gromacs
.
org
:
gromacs
commit
|
commitdiff
|
tree
2010-07-05
David v
a
n der S
p
o
el
M
e
rge b
r
anch 'master' of git
.
g
romacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-05
D
avid van der
Spoel
Added sfactor
.
dat
t
o
t
h
e installation tar
g
ets i
n
share
.
.
.
commit
|
commitdiff
|
tree
2010-07-03
David
v
an
d
er Spo
e
l
F
ixed in
c
lude statements such
that doubl
e
pre
c
ision
.
.
.
commit
|
commitdiff
|
tree
2010-07-02
Dav
i
d va
n
d
er Spoel
M
e
rge
b
r
a
nch 'ma
s
ter' of
git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-02
Dav
i
d van
d
er S
p
oel
Made removing pb
c
non-static
.
This a
f
fects
m
a
ny
a
naly
s
is
.
.
.
commit
|
commitdiff
|
tree
2010-07-02
David
va
n
der Spoel
Merge branch
'
master' of git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-02
David v
a
n de
r
Spoel
Fixed bu
g
h
t
tp:
/
/bugzi
l
la
.
gromacs
.
or
g
/show_
b
ug
.
cgi
.
.
.
commit
|
commitdiff
|
tree
2010-06-30
David van
d
er Spoel
F
i
x
ed ht
t
p://bu
g
zilla
.
gromacs
.
org/show_bug
.
cgi?id=457
.
.
.
commit
|
commitdiff
|
tree
2010-06-30
D
avid van der S
p
oel
Merge
b
ranc
h
'master'
o
f gi
t
.
g
romacs
.
o
r
g:gromac
s
commit
|
commitdiff
|
tree
2010-06-30
Davi
d
van der Spoe
l
Fixed bug in b-factors output by g_c
o
nfrms
.
They were
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
David van de
r
S
poe
l
A
d
ded missing argument ste
p
t
o trotter_update
.
How
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
D
avid van der Spoel
M
erge b
r
a
n
ch 'master'
of git
.
g
romacs
.
org:gromac
s
commit
|
commitdiff
|
tree
2010-06-27
David van der Spoel
Upda
t
ed CMakeLists
.
t
xt i
n
ngmx
d
irectory to e
x
c
lude
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
Da
v
i
d
van der
Spoel
F
i
xed many issues reg
a
rding to compi
l
ation with C+
.
.
.
commit
|
commitdiff
|
tree
2010-06-18
David
v
an
d
er Spoel
Fixed Makefile
.
am
leading to warnings
.
commit
|
commitdiff
|
tree
2010-06-14
David van de
r
Spoel
Fi
x
e
d
m
a
ke_edi
.
c
commit
|
commitdiff
|
tree
2010-06-14
David van der Spo
e
l
Mer
g
e branch '
m
aster' of g
i
t
.
gromacs
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2010-06-14
D
a
vi
d
van der S
p
o
e
l
Added more fixes in com
m
ent texts, ge
n
erously provided
.
.
.
commit
|
commitdiff
|
tree
2010-06-12
David van der Spoel
Fixed a lo
t
o
f spelling er
r
ors in co
m
ments an
d
documentation
.
.
.
commit
|
commitdiff
|
tree
2010-06-11
D
avid van der Spoel
Merge branch 'ma
s
t
e
r' of
g
it
.
g
romacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-11
Dav
i
d van der Spoel
Fixe
d
f
o
r
ce field
f
iles for ATP in order t
o
clear bug
commit
|
commitdiff
|
tree
2010-06-10
Davi
d
van der Spoe
l
Merg
e
bra
n
ch 'm
a
ster
'
o
f git
.
grom
a
c
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-10
David va
n
d
er Spoe
l
Made leg
e
nd mor
e
or less work in g_ch
i
.
Don't know
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David va
n
der Spoel
F
ixed SE
G
V in g
_
chi
as descr
i
bed in bug
4
30
.
commit
|
commitdiff
|
tree
2010-06-10
David van
d
er Spoe
l
Added option -
n
o
pbc to g_rms
d
is
t
in or
d
er
to fix
commit
|
commitdiff
|
tree
2010-06-10
Dav
i
d van de
r
S
p
oe
l
P
edan
t
ic change i
n
t
he
check wh
e
ther a
f
ilename is
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
Dav
i
d van
der Sp
o
el
Renamed
s
ome pr
o
gr
a
ms to follow
t
h
e
g_
d
octrine: luck
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David va
n
der Spoel
Clean
e
d
up and renamed files in ng
m
x direct
o
r
y
to
better
.
.
.
commit
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commitdiff
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tree
2010-06-10
David
v
a
n
d
er Spoel
Renam
e
d
some files in a ro
u
ndabout way
to adhere
t
o
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
Davi
d
va
n
de
r
Spoel
R
emoved
a
vera
g
e
.
c, that functio
n
ality is now in g_analyze
.
commit
|
commitdiff
|
tree
2010-06-10
Davi
d
va
n
der
Sp
o
el
Fixed strange typo in gmx_dih
.
c
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