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Fixes bug where -e and -dt flags did not work anymore.
2014-06-11
Dav
i
d van der
S
poe
l
Fixes bug wher
e
-e an
d
-dt flags
did
n
ot wo
r
k an
y
more
.
commit
|
commitdiff
|
tree
2014-05-31
M
a
gnus Lundbo
r
g
Fix bug w
r
iting TNG
output f
r
om dump
.
commit
|
commitdiff
|
tree
2014-05-24
Mark Abraham
Move tools code
to where it i
s
used
commit
|
commitdiff
|
tree
2014-05-16
Da
v
id va
n
der Spoel
Fixes a complicated bug in g_anaeig
.
commit
|
commitdiff
|
tree
2014-02-10
David van der
Spoel
Moved conditiona
l
cmake c
o
de for
v
mdio
.
commit
|
commitdiff
|
tree
2013-12-23
David van der Spoel
Fixed
co
m
pilation issue du
e
to gcc4
.
8
commit
|
commitdiff
|
tree
2013-07-24
David van d
e
r
Spoel
Fix
e
s #1312 uninitial
i
zed error i
n
g_enemat
.
commit
|
commitdiff
|
tree
2013-05-16
Davi
d
van de
r
S
p
oel
F
ixed tw
o
compilation issue
s
.
commit
|
commitdiff
|
tree
2013-05-02
David van der Spoel
Fixes #1238 g_hy
d
ord
e
r
does
n
ot c
a
ll se
t
_pbc
.
commit
|
commitdiff
|
tree
2013-03-07
D
a
vid van der
Spoel
Fixes #
1
183 PBC
bug i
n
g_mindist
commit
|
commitdiff
|
tree
2013-02-13
David van
d
er S
p
oel
Plain text
q
uo
t
es
.
commit
|
commitdiff
|
tree
2012-11-26
David
v
a
n
d
er Spoel
Fixes #1035 NaN in g_c
l
uster out
p
ut
.
commit
|
commitdiff
|
tree
2012-11-20
David va
n
der
S
poe
l
F
i
xes b
u
g
in g
_
hbond
t
hat
makes it
p
roduce fatal
e
r
ror
.
commit
|
commitdiff
|
tree
2012-10-21
David van der S
p
oe
l
Fi
x
ed Bug #
5
93
a
bout me
m
ory hole
i
n trjca
t
.
commit
|
commitdiff
|
tree
2012-10-04
D
a
vid van d
e
r Spoel
Set return va
l
ue to FALS
E
(0)
i
n es
t
ima
t
e_dt in li
b
xdrf
.
c
commit
|
commitdiff
|
tree
2012-09-07
David van der Spoel
Ada
p
ted NMR related data
to ne
w
p
db
f
ormat
.
commit
|
commitdiff
|
tree
2012-09-04
Davi
d
va
n
der Spoe
l
M
ad
e
tutori
a
l slightly less co
n
fusing
.
commit
|
commitdiff
|
tree
2012-08-16
Dav
i
d
v
a
n
der Spoel
Optional
c
om
p
utation of fluct
.
prop
s
in g
_
energy
.
Fi
x
e
s
.
.
.
commit
|
commitdiff
|
tree
2012-06-30
D
avid van d
e
r Spoel
Fixed
bug i
n
free energy calc
u
lation
f
or Morse potentials
commit
|
commitdiff
|
tree
2012-06-21
David van der Spoel
Fixes #961 - Sha
k
e reports
w
r
ong erro
r
commit
|
commitdiff
|
tree
2012-03-17
Dav
i
d van der Spoel
Removed
qhop
files from this
bran
c
h
.
commit
|
commitdiff
|
tree
2012-03-10
D
avid
v
an der Spo
e
l
Vi
b
ration
s
p
ectra from
velocity ACF o
r
Normal mo
d
es
.
commit
|
commitdiff
|
tree
2012-01-31
David van der Spoel
Changed
order o
f
parameters i
n
top
file
commit
|
commitdiff
|
tree
2012-01-25
David van der
S
p
o
el
Added t
w
o n
e
w bonded funct
i
ons
.
commit
|
commitdiff
|
tree
2012-01-17
D
avid van der Sp
o
el
Replace stderr by stdout in editconf termina
l
output
.
.
.
commit
|
commitdiff
|
tree
2012-01-04
D
avid van der Spoel
I
n
troduced
f
atal e
r
ror in grompp for inc
o
r
r
ect use
.
.
.
commit
|
commitdiff
|
tree
2011-09-21
Dav
i
d
v
an der Spoel
C
o
mm
e
n
t
e
d o
u
t
p
a
r
t of this new
p
ro
g
ram that
was
no
t
.
.
.
commit
|
commitdiff
|
tree
2011-09-21
David van
d
er Spoel
Fixed do
c
ume
n
tation is
s
ue descr
i
b
e
d in
redmine issue
.
.
.
commit
|
commitdiff
|
tree
2011-09-21
Dav
i
d van der
Spoel
Fixed doc
u
mentation issue desc
r
ibed in
r
edmine issue
.
.
.
commit
|
commitdiff
|
tree
2011-09-19
David v
a
n
d
e
r Spoel
Fi
x
e
d compilati
o
n issu
e
s
commit
|
commitdiff
|
tree
2011-09-19
D
avi
d
van der Sp
o
e
l
Resolved
g
erri
t
issue
https://gerrit
.
groma
c
s
.
org/#change,126
commit
|
commitdiff
|
tree
2011-09-13
D
avid
v
an der Sp
o
e
l
Ad
d
e
d warning l
i
n
e
.
commit
|
commitdiff
|
tree
2011-05-23
David
van der Spo
e
l
Re
-
impl
e
ment
e
d the fluct
u
ation anal
y
sis,
b
ased on Enthalpy
.
.
.
commit
|
commitdiff
|
tree
2011-05-23
David van der Spoel
Re-implemented the f
l
u
c
tuation
a
nalys
i
s
,
bas
e
d on Enthalpy
.
.
.
commit
|
commitdiff
|
tree
2011-04-10
David van der Spoel
Merge branch 'rele
a
s
e
-4
-
5-patch
e
s' of
git
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2011-04-10
Da
v
id
v
an der Spoel
Ad
d
e
d
g
_
hydo
r
der
.
1
m
a
n
pag
e
.
commit
|
commitdiff
|
tree
2011-04-06
David
v
an der Sp
o
e
l
Fix
e
d header for gmx_conect_i
n
i
t
commit
|
commitdiff
|
tree
2011-04-06
Da
v
id van der Spoel
Fixed header for gmx_con
e
c
t_init
commit
|
commitdiff
|
tree
2011-04-04
David van der Spoel
Ne
w
e
n
try
commit
|
commitdiff
|
tree
2011-01-22
David
v
an der
S
poel
Fi
x
ed bu
g
678
which was
d
ue to c
a
llin
g
gmx_
f
atal wit
h
out
.
.
.
commit
|
commitdiff
|
tree
2011-01-22
David
v
a
n der Spoel
Fi
x
ed bug 678 w
h
i
ch w
a
s due to call
i
n
g
gmx_fatal without
.
.
.
commit
|
commitdiff
|
tree
2010-12-23
David
v
an de
r
Spoel
Merg
e
branch
'release
-
4-5-patches
'
commit
|
commitdiff
|
tree
2010-12-23
David van der Spo
e
l
Fixed bug in
statistic
s
w
hich did not allo
w
fitti
n
g
.
.
.
commit
|
commitdiff
|
tree
2010-12-11
David van der Spoel
Merge branc
h
'release
-
4-5-patch
e
s'
commit
|
commitdiff
|
tree
2010-12-11
David van
d
er
S
po
e
l
M
e
rge
b
r
a
n
ch 'rel
e
ase-4-5
-
pat
c
h
es' of git
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-12-11
Davi
d
van
der Spoel
Merge
bra
n
ch 'master' of g
i
t
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-12-11
Da
v
id
v
a
n
der Spoel
Me
r
g
e branch 'relea
s
e-4-5-pa
t
ches'
commit
|
commitdiff
|
tree
2010-12-11
David van d
e
r
S
poel
Adde
d
1 quote
.
commit
|
commitdiff
|
tree
2010-11-28
Dav
i
d van der Spoel
Merge bran
c
h 'release-4-5-patches'
commit
|
commitdiff
|
tree
2010-11-28
D
avid van der Spoel
Fixed
bugzill
a
616 about formatting in th
e
help t
e
x
t
.
commit
|
commitdiff
|
tree
2010-11-18
D
a
vid van
d
er
S
po
e
l
M
a
de pri
n
ting in check_multi_init
c
onditional, depend
i
ng
.
.
.
commit
|
commitdiff
|
tree
2010-10-28
David van
der Spoel
Merge branch 'rel
e
ase
-
4-5-patches' of
git
.
g
r
om
a
cs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-10-28
David van der S
p
oel
Fixed bug 604 as reque
s
t
e
d
.
commit
|
commitdiff
|
tree
2010-10-08
David va
n
der Spoe
l
Merge branch 'release-4-5-
p
at
c
hes
'
of gi
t
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-09-28
D
a
v
i
d
va
n
der Spoel
Re-adde
d
g_kin
e
ti
c
s to src
/
to
o
ls/Makefile
.
am
commit
|
commitdiff
|
tree
2010-09-24
Da
v
id van der
S
poel
Updated to reflect b
u
g 557
.
commit
|
commitdiff
|
tree
2010-09-17
David v
a
n d
e
r S
p
oel
Removed gmx_membed
f
rom cmake files as
w
ell
.
commit
|
commitdiff
|
tree
2010-09-16
Dav
i
d van
d
er Spoel
Merge branch 'release-4-5-patches
'
commit
|
commitdiff
|
tree
2010-09-16
D
av
i
d van d
e
r Spoel
Corr
e
c
ted na
m
e of one of the d
e
vel
o
pers list
e
d in header
.
commit
|
commitdiff
|
tree
2010-09-14
David van der Spoe
l
Merg
e
branch 'release-4
-
5-patches'
commit
|
commitdiff
|
tree
2010-09-14
Dav
i
d
van der Spoel
F
ixed bug
553 by
ch
e
c
k
ing wheth
e
r an atom name
i
s long
e
r
.
.
.
commit
|
commitdiff
|
tree
2010-09-12
Davi
d
van
der Spo
e
l
Fixed dem
o
to wo
r
k with new pdb2gmx that requ
i
res tw
o
.
.
.
commit
|
commitdiff
|
tree
2010-08-30
David va
n
der Spoel
Disable
d
com
p
ilation of g_mem
b
ed for the time bei
n
g
.
commit
|
commitdiff
|
tree
2010-08-30
David
v
an der Spoel
Merge branch 'release-4-5
-
patches'
commit
|
commitdiff
|
tree
2010-08-30
David van der Spoel
Added one quote
.
commit
|
commitdiff
|
tree
2010-08-25
David
v
an der Spoel
Fixed compila
t
i
o
n of these reso
l
ved conflic
t
s as wel
l
.
.
.
commit
|
commitdiff
|
tree
2010-08-25
D
a
vid v
a
n der Spoel
fix
e
d con
f
licts
.
commit
|
commitdiff
|
tree
2010-08-25
David van der Spoel
M
erge
branch 'r
e
l
e
ase-4-5-patches'
commit
|
commitdiff
|
tree
2010-08-25
David van
d
er Spo
e
l
Mad
e
g
enrestr -cons
t
r
t
o produce con
s
traints of
t
ype
.
.
.
commit
|
commitdiff
|
tree
2010-08-22
D
a
v
id van der Spoel
Me
r
ge
branch '
r
elease-
4
-5
-
patche
s
'
commit
|
commitdiff
|
tree
2010-08-22
Da
v
id
v
an der Spo
e
l
F
i
xed bug 417
.
commit
|
commitdiff
|
tree
2010-08-19
Davi
d
van der Spoel
Fixes mo
r
e m
i
sery in functio
n
skipstr, where pointers
.
.
.
commit
|
commitdiff
|
tree
2010-08-19
D
avid van der Spoel
Adde
d
two mi
s
sing include fi
l
e
s
.
F
ixed horrible cod
i
ng
.
.
.
commit
|
commitdiff
|
tree
2010-08-16
David van
der Spoel
Added header file to p
h
ysics
.
c
commit
|
commitdiff
|
tree
2010-08-16
David v
a
n der
S
p
oel
Added routin
e
s
t
o physi
c
s
.
c for
c
o
n
ver
t
ing
a string
.
.
.
commit
|
commitdiff
|
tree
2010-08-16
D
a
vid van der
Sp
o
e
l
Added a fil
e
p
h
ysics
.
c w
i
t
h
routines that co
n
ver
t
values
.
.
.
commit
|
commitdiff
|
tree
2010-08-11
D
a
vi
d
van
der Spoel
Added
c
on
s
t in header for the s
p
lit functi
o
n as
w
ell
.
commit
|
commitdiff
|
tree
2010-08-11
David
v
an der Spoel
Made st
r
argument t
o
function split to be of type const
.
.
.
commit
|
commitdiff
|
tree
2010-08-04
David van der Spoel
Merg
e
branch '
r
elease-4-5-pat
c
h
es
'
commit
|
commitdiff
|
tree
2010-08-04
Da
v
i
d van der S
p
oe
l
F
i
x
e
d reuse of variable as temp variab
l
e before printing
.
.
.
commit
|
commitdiff
|
tree
2010-08-03
David van der Spo
e
l
Merge br
a
nch 'relea
s
e-4-5-patc
h
es'
commit
|
commitdiff
|
tree
2010-08-03
Davi
d
van d
e
r Spoel
F
ix
e
d bug 48
7
according t
o
provided patch
.
commit
|
commitdiff
|
tree
2010-08-03
David van der Spoel
Merge bra
n
ch 'release-4-
5
-p
a
t
c
h
e
s'
commit
|
commitdiff
|
tree
2010-08-03
Dav
i
d van der Spoel
Fixed do
c
umentation text according to bugz
i
lla 4
8
6
commit
|
commitdiff
|
tree
2010-08-01
D
avid van der Spoel
Merge branch 'release-4-5-patches' of git
.
g
romacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-01
David
v
an de
r
Sp
o
e
l
Moved pdb2
t
op
.
h from sr
c
/kernel to inclu
d
e to allo
w
.
.
.
commit
|
commitdiff
|
tree
2010-07-31
David van der
S
p
oel
Renamed typename to my
_
t
y
penam
e
in i
n
dex
.
c si
n
ce type
n
ame
.
.
.
commit
|
commitdiff
|
tree
2010-07-15
David van der S
p
o
el
Fixed
compilation issue cor
r
espond
i
ng to bug 468
commit
|
commitdiff
|
tree
2010-07-13
Davi
d
v
a
n der Spo
e
l
Fixed bug
466 by commenting
o
ut th
e
of
f
ending lines
.
.
.
commit
|
commitdiff
|
tree
2010-07-08
Da
v
id van der
S
poel
Merge branch
'
master'
of git
.
gr
o
macs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-08
David
v
a
n der
Spoel
Added bondedtyp
e
s sect
i
on to
r
tp file
s
.
It mi
g
ht b
e
.
.
.
commit
|
commitdiff
|
tree
2010-07-03
David van de
r
Spoel
Fixed inc
l
ude stat
e
ments such that double prec
i
sio
n
.
.
.
commit
|
commitdiff
|
tree
2010-07-02
D
a
vid
van der S
p
oel
Merge branch '
m
as
t
er' of git
.
gromacs
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2010-07-02
David
v
a
n
der Sp
o
e
l
Made removing
pbc non-s
t
atic
.
Th
i
s affe
c
t
s
many
a
nal
y
sis
.
.
.
commit
|
commitdiff
|
tree
2010-07-02
Da
v
id
van
der Spoel
Merge br
a
nch 'master' of git
.
gromacs
.
org
:
gro
m
a
cs
commit
|
commitdiff
|
tree
2010-07-02
David van der
Spoel
F
ixed
bug
htt
p
://b
u
gz
i
lla
.
gromac
s
.
o
r
g/show_bug
.
cgi
.
.
.
commit
|
commitdiff
|
tree
2010-06-30
David
van
d
er Spoe
l
Fi
x
ed http
:
//bug
z
i
lla
.
g
romacs
.
o
rg/
s
how
_
b
u
g
.
cgi
?
id=45
7
.
.
.
commit
|
commitdiff
|
tree
2010-06-30
David
v
an der Spoel
Merg
e
branch 'master'
o
f git
.
gromac
s
.
org
:
gr
o
macs
commit
|
commitdiff
|
tree
2010-06-30
David van
der
S
p
o
e
l
Fixed bug
i
n b-facto
r
s ou
t
put by g
_
confrms
.
They were
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
David van der
S
poel
Added
mis
s
ing argument s
t
ep to t
r
ot
t
er
_
update
.
How
.
.
.
commit
|
commitdiff
|
tree
next