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Added g_hydorder.1 man page.
2011-04-10
David van der
S
poel
Add
e
d
g
_hydorder
.
1 man p
a
g
e
.
commit
|
commitdiff
|
tree
2011-04-06
Dav
i
d van
der Spoel
Fixed header
f
or gm
x
_conect_init
commit
|
commitdiff
|
tree
2011-04-04
D
avid van de
r
Spoel
M
e
rge bra
n
ch 'release-4-5
-
pat
c
h
es
'
of git@git
.
gromacs
.
.
.
commit
|
commitdiff
|
tree
2011-04-04
Da
v
id
v
an der Spoel
Removed superfluous
file
.
commit
|
commitdiff
|
tree
2011-04-04
David van der Spoel
Made new programs compile w
i
t
h gcc -pedantic
.
commit
|
commitdiff
|
tree
2011-04-04
David van de
r
Spoel
New entry
commit
|
commitdiff
|
tree
2011-04-04
David van
der
Spoel
Added 1 analysis tool manual
.
commit
|
commitdiff
|
tree
2011-04-04
Da
v
id v
a
n der Spoel
Merge branch
'
re
l
ea
s
e
-4-5-patches'
into orderparm
commit
|
commitdiff
|
tree
2011-04-04
David van d
e
r
S
poel
Latest fixes from Bjorn Steen
Saethre
commit
|
commitdiff
|
tree
2011-03-24
Dav
i
d
van der Spoel
A
dded Bjor
n
's code, i
m
plem
e
nted running average
filte
r
i
n
g
.
commit
|
commitdiff
|
tree
2011-03-05
Dav
i
d van der Spoel
Merge branc
h
'release-
4
-5-pat
c
hes'
o
f git@git
.
gromacs
.
.
.
commit
|
commitdiff
|
tree
2011-03-05
Davi
d
van der Spoel
Fixed S
E
GV i
n
e
n
econv when using
t
he -e
f
l
a
g
.
commit
|
commitdiff
|
tree
2011-01-30
D
avid van der Spoel
Fix
e
d
more PBC and
indexing stuff
.
commit
|
commitdiff
|
tree
2011-01-30
Dav
i
d van der Spo
e
l
Fixed typo
.
commit
|
commitdiff
|
tree
2011-01-30
David van
d
er
Spoel
Merge
b
ranch 'release-4-5-patche
s
'
i
nto orderparm
commit
|
commitdiff
|
tree
2011-01-29
David van der Spoel
Merge branch 're
l
ease-4-5-patches' of git
@
git
.
g
r
omacs
.
.
.
commit
|
commitdiff
|
tree
2011-01-29
D
a
vid v
a
n der Spoel
Added c
o
de in g_nmeig t
o
com
p
ute the
quantum corr
e
ctions
.
.
.
commit
|
commitdiff
|
tree
2011-01-26
David va
n
d
e
r Spoel
Merge branch 'release-4
-
5
-
patches' of git@git
.
gromacs
.
.
.
commit
|
commitdiff
|
tree
2011-01-22
David van der
S
poel
Fixed bug 678 whic
h
was due to
c
a
lling gmx_fata
l
wi
t
h
o
ut
.
.
.
commit
|
commitdiff
|
tree
2010-12-26
David
v
an der Spoel
M
erge branc
h
'relea
s
e-4-
5
-
p
a
t
ches' of
git@
g
it
.
gr
o
macs
.
.
.
commit
|
commitdiff
|
tree
2010-12-25
Da
v
id v
a
n der Spoel
Added
w
arning
in g_dipol
e
s
commit
|
commitdiff
|
tree
2010-12-23
D
a
vid
va
n
de
r
Spoel
Fixed bug in statistic
s
which di
d
not allow fit
t
ing
.
.
.
commit
|
commitdiff
|
tree
2010-12-11
D
avid van d
e
r Spoel
Merge branch 'rel
e
ase-4
-
5-patches' of gi
t
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-12-11
David van
der Sp
o
el
Added 1 quote
.
commit
|
commitdiff
|
tree
2010-12-09
Dav
i
d
van
der
S
poel
Ad
d
ed fatal error fo
r
when
p
e
o
p
l
e
use
energy f
i
les
.
.
.
commit
|
commitdiff
|
tree
2010-11-28
David van
d
er
Spoel
Fixed bugzilla 61
6
about formatting in the help text
.
commit
|
commitdiff
|
tree
2010-11-26
Da
v
id van der Spo
e
l
F
i
xed SEGV bug in g_sha
m
.
commit
|
commitdiff
|
tree
2010-11-18
David van der Spoel
Made
prin
t
ing in ch
e
ck_multi_init conditional,
depending
.
.
.
commit
|
commitdiff
|
tree
2010-11-02
David v
a
n der Spoel
Fixed bug 60
8
b
y throwing a fata
l
e
r
r
o
r in grompp
.
commit
|
commitdiff
|
tree
2010-10-28
David van de
r
Spoel
Merge
branch 'rele
a
s
e
-4
-
5-patches' of git
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-10-08
David
van der Spoel
Merge branch 'release-
4
-5-patches
'
of git
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-10-07
D
a
vi
d
v
a
n d
e
r Spo
e
l
Fixed c
o
mpilat
i
on issu
e
s wit
h
C99 compat
i
b
i
lity
.
commit
|
commitdiff
|
tree
2010-10-07
David van der
Spoel
Fixes and
small additions to g
_
wham, due to Joc
h
en
.
.
.
commit
|
commitdiff
|
tree
2010-09-28
Da
v
i
d van de
r
Spo
e
l
Re-added g_
k
i
ne
t
i
c
s to src/to
o
ls
/
Ma
k
e
fi
l
e
.
am
commit
|
commitdiff
|
tree
2010-09-25
David
v
a
n der Spoel
Added software-related
q
uote
commit
|
commitdiff
|
tree
2010-09-24
David van der Spoel
Updated to reflect
b
ug
5
57
.
commit
|
commitdiff
|
tree
2010-09-20
David van
d
er Sp
o
el
Merge b
r
an
c
h 'release-
4
-
5-pa
t
ches'
o
f gi
t
@git
.
gro
m
acs
.
.
.
commit
|
commitdiff
|
tree
2010-09-20
David van der
S
p
o
el
Fi
x
ed bug
h
t
t
p://bugzilla
.
gromacs
.
or
g
/show_bug
.
cgi
.
.
.
commit
|
commitdiff
|
tree
2010-09-16
David van
de
r
S
p
oel
C
orrected name
o
f
one of the devel
o
pers list
e
d in hea
d
er
.
commit
|
commitdiff
|
tree
2010-09-14
Davi
d
van der
S
poel
Fi
x
e
d
b
u
g 553 by checking whethe
r
an ato
m
n
a
me
i
s longer
.
.
.
commit
|
commitdiff
|
tree
2010-09-12
David van
d
er Spoel
Fixed demo
t
o
w
o
rk
w
i
t
h new
p
db
2
gmx that requires t
w
o
.
.
.
commit
|
commitdiff
|
tree
2010-08-25
David va
n
der Spoel
M
a
de genrestr -cons
t
r to pr
o
duce constraints of
ty
p
e
.
.
.
commit
|
commitdiff
|
tree
2010-08-22
Dav
i
d van der Spo
e
l
Fixed bug
4
17
.
commit
|
commitdiff
|
tree
2010-08-19
D
a
v
id
va
n
der
S
poel
Fixe
s
more
m
is
e
ry in f
u
nction
s
k
ipstr, w
h
ere
p
ointers
.
.
.
commit
|
commitdiff
|
tree
2010-08-19
David van der Spoel
Added
t
wo mis
s
ing
i
nclude files
.
Fixed ho
r
ribl
e
c
oding
.
.
.
commit
|
commitdiff
|
tree
2010-08-04
David van der Spoe
l
Fixed reuse of v
a
riable
as temp
varia
b
le before pr
i
ntin
g
.
.
.
commit
|
commitdiff
|
tree
2010-08-03
Da
v
id
van der
Spoel
Fix
e
d bug 487 according t
o
provided p
a
t
ch
.
commit
|
commitdiff
|
tree
2010-08-03
Dav
i
d van
d
er Spoel
Fixed documentation t
e
xt
a
cc
o
rding to bugzilla 486
commit
|
commitdiff
|
tree
2010-08-01
David
van
d
er Spoel
Merge branch 'release-4-5-patche
s
' of git
.
gr
o
macs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-01
David van der
Spoe
l
M
o
ved pdb2top
.
h from src/
k
ernel to include
t
o allow
.
.
.
commit
|
commitdiff
|
tree
2010-07-31
David van der
Spo
e
l
R
e
name
d
t
y
pename to my_ty
p
ename in inde
x
.
c si
n
ce typ
e
nam
e
.
.
.
commit
|
commitdiff
|
tree
2010-07-15
Da
v
id
v
an der Spoel
Fixed compilation issue corresponding to bug 468
commit
|
commitdiff
|
tree
2010-07-14
David van der Spo
e
l
F
ixed bug 467 realting to pd
b
2
g
mx o
u
tput of the
water
.
.
.
commit
|
commitdiff
|
tree
2010-07-14
David van der Spoel
Added citat
i
o
n
for scatter
i
ng
factors
.
Used in g_rdf
.
.
.
commit
|
commitdiff
|
tree
2010-07-14
David van der Spoel
Added m
o
re at
o
m
s
t
o
t
he scattering fa
c
t
o
r data f
i
l
e
.
commit
|
commitdiff
|
tree
2010-07-14
Davi
d
va
n
d
er Spoel
Fixed bug
462
.
p
d
b2gmx should no
w
pro
d
u
c
e the correct
.
.
.
commit
|
commitdiff
|
tree
2010-07-13
D
avid
v
an der Spo
e
l
Fixed bug 466 b
y
commentin
g
out the offending
line
s
.
.
.
commit
|
commitdiff
|
tree
2010-07-12
Da
v
id van der S
p
oel
M
e
rge branch 'master' of g
i
t@git
.
gromacs
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2010-07-12
Davi
d
va
n
d
er Sp
o
e
l
Added initialization
o
f pb
c
struct in gen
b
o
r
n
.
c
.
commit
|
commitdiff
|
tree
2010-07-09
David van der Spoel
Added initial
i
zation of pbc
s
t
r
u
cture
b
efore calc_gb_force
s
.
.
.
commit
|
commitdiff
|
tree
2010-07-08
Davi
d
van der Spoel
Merge branch
'master' of git
.
g
r
omacs
.
or
g
:gr
o
macs
commit
|
commitdiff
|
tree
2010-07-08
David
v
an d
e
r Spoel
Added bon
d
edty
p
es se
c
t
ion
t
o rtp files
.
It
m
ight be
.
.
.
commit
|
commitdiff
|
tree
2010-07-08
Da
v
id van
d
er Spoel
Rem
o
ved possible SEGVs in rmpb
c
i
n case
e
PB
C
= No
.
commit
|
commitdiff
|
tree
2010-07-08
David van der
Spoel
Merge br
a
nch 'm
a
st
e
r'
o
f git
.
gromacs
.
o
r
g:grom
a
cs
commit
|
commitdiff
|
tree
2010-07-07
D
a
vid van der Spoe
l
Merge b
r
anch 'master' of
g
it
.
g
r
om
a
cs
.
org:gro
m
acs
commit
|
commitdiff
|
tree
2010-07-07
Dav
i
d
v
an d
e
r
Spoel
Fixed
miserable
bug in commrec
.
h where
a
n int
array
.
.
.
commit
|
commitdiff
|
tree
2010-07-06
David
v
an d
e
r
Spoel
F
ixe
d
bug in
g
mx_sumf_comm where a
d
ouble
a
rray was
.
.
.
commit
|
commitdiff
|
tree
2010-07-05
David van der Spoel
Merge branch 'm
a
s
ter
'
of
git
.
gromacs
.
org:gromac
s
commit
|
commitdiff
|
tree
2010-07-05
David v
a
n
der
Spoel
M
e
rge br
a
n
c
h 'maste
r
'
of
g
it
.
g
r
omacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-05
Da
v
id van der S
p
oel
Added sfac
t
or
.
dat
to the installation
targets
i
n share
.
.
.
commit
|
commitdiff
|
tree
2010-07-03
David van
d
er Spoel
F
ixed include
statements such that
d
ou
b
l
e precision
.
.
.
commit
|
commitdiff
|
tree
2010-07-02
David van der Spoel
Merge branch 'master' of git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-02
David
v
an der
S
poel
M
a
de
r
emo
v
ing pbc no
n
-static
.
This affec
t
s many analysis
.
.
.
commit
|
commitdiff
|
tree
2010-07-02
D
avid van d
e
r
Spo
e
l
Merge branch 'master' of git
.
grom
a
cs
.
o
r
g:g
r
omac
s
commit
|
commitdiff
|
tree
2010-07-02
David van der
Spoel
Fixed
b
ug
h
t
tp://bugzilla
.
gr
o
macs
.
org/show_bug
.
cgi
.
.
.
commit
|
commitdiff
|
tree
2010-06-30
D
a
vid
v
an d
e
r Spoel
Fi
x
e
d
htt
p
:/
/
bugzilla
.
gromacs
.
org/show_bug
.
cgi?id=457
.
.
.
commit
|
commitdiff
|
tree
2010-06-30
Davi
d
van
d
er
Spoel
M
e
rge
b
r
anc
h
'ma
s
t
e
r' of git
.
gromac
s
.
o
r
g
:gromacs
commit
|
commitdiff
|
tree
2010-06-30
D
avid van
d
er Spoel
Fixed bug
in
b-f
a
ctors o
u
tput by g_confrm
s
.
They were
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
David van der S
p
oel
Adde
d
mi
s
sing argument ste
p
t
o
trotte
r
_
update
.
How
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
D
avid van de
r
Spo
e
l
Merge
branch '
m
aster'
o
f
g
i
t
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-27
D
av
i
d van
der Spoel
Updated C
M
a
k
eLists
.
txt in ngmx
dire
c
tory
to
exclude
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
David van der
Spoel
Fixed many issues regarding
to
compilation with C+
.
.
.
commit
|
commitdiff
|
tree
2010-06-18
David van d
e
r Spo
e
l
Fix
e
d Make
f
ile
.
am leadin
g
to
warnings
.
commit
|
commitdiff
|
tree
2010-06-14
David van der Spoel
Fixed make_ed
i
.
c
commit
|
commitdiff
|
tree
2010-06-14
David van der
S
poel
Merge branch 'master' of git
.
g
ro
m
acs
.
or
g
:gromacs
commit
|
commitdiff
|
tree
2010-06-14
D
a
vid van der Spo
e
l
Added mor
e
fixes in comment texts,
ge
n
erously
p
rov
i
ded
.
.
.
commit
|
commitdiff
|
tree
2010-06-12
David van der Spoe
l
F
i
x
ed a lot of
spelling error
s
i
n co
m
ments and documentation
.
.
.
commit
|
commitdiff
|
tree
2010-06-11
David van d
e
r Spoel
Merge branch
'
maste
r
'
of g
i
t
.
grom
a
cs
.
o
r
g
:
g
romacs
commit
|
commitdiff
|
tree
2010-06-11
David v
a
n
der Spoel
Fixed force
f
ield
f
iles
f
o
r
ATP
in order t
o
clear b
u
g
commit
|
commitdiff
|
tree
2010-06-10
D
av
i
d v
a
n
der Spoel
Merge branch 'master' o
f
git
.
g
r
om
a
cs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-10
David van der Spoel
Made legend m
o
re or less work in g_
c
hi
.
Do
n
't know
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David
v
an der S
p
oel
Fixed SEGV i
n
g_chi
a
s describ
e
d in bu
g
430
.
commit
|
commitdiff
|
tree
2010-06-10
David
v
a
n
d
er
Spoel
A
d
d
ed opt
i
on -nopbc to g_rmsdist in orde
r
to fi
x
commit
|
commitdiff
|
tree
2010-06-10
David van der Spoel
Peda
n
tic chan
g
e
i
n the c
h
eck whether a
filename is
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David va
n
der Sp
o
el
Renamed some
p
rograms
t
o follo
w
the g_ doctrine: luck
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
D
a
vi
d
van
der
Spoel
Cleaned up and
r
enamed
files in ngmx directory to better
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David
v
an der Spoel
Re
n
amed some files in a roundabout way
to adh
e
re to
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
D
avid van d
e
r Spoel
Removed average
.
c, that fun
c
t
i
onality i
s
now i
n
g_analy
z
e
.
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2010-06-10
David van
der Spoel
Fi
x
e
d
str
a
nge typo in gmx_dih
.
c
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2010-06-06
David
v
an de
r
Spoel
Moved warning messa
g
e in ad
d
_atomtyp
e
t
o be pr
i
nted
.
.
.
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