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Fix small leaks in do_md cleanup
2018-12-14
Magnus
L
undbo
r
g
Set HAVE_LMFIT properly
commit
|
commitdiff
|
tree
2018-11-29
Magnus Lundborg
M
a
ke pull with COM from pr
e
vious step work wit
h
MPI
commit
|
commitdiff
|
tree
2018-10-16
Magnus Lundborg
Move
gmx_
f
fparams_t
to forcefieldparameters
commit
|
commitdiff
|
tree
2018-10-15
Mag
n
us
L
und
b
org
Enable output
of average pull
f
orce
and po
s
itions
.
commit
|
commitdiff
|
tree
2018-10-03
Magn
u
s
Lundborg
Allow
u
s
i
n
g
C
O
M
o
f previous
step as
P
B
C
reference
commit
|
commitdiff
|
tree
2018-09-26
Magnus L
u
ndb
o
rg
Added pullCheckPbcWithinGro
u
p() to check
one group
commit
|
commitdiff
|
tree
2018-09-25
M
a
g
nus Lu
n
dborg
Add m
a
r
g
in
as input t
o
pullGrou
p
Obey
s
PbcRestricti
o
ns
commit
|
commitdiff
|
tree
2018-09-21
Magnus Lundborg
F
ix
e
s a bug in
p
ull group size calcula
t
i
o
n
commit
|
commitdiff
|
tree
2018-09-07
Magn
u
s Lu
n
dborg
Check q p
e
rturba
t
ion
w
hen PM
E
o
n
GPU
i
s
te
s
t
ed
commit
|
commitdiff
|
tree
2018-06-04
Magnu
s
L
und
b
org
Writ
e
lamb
d
as and box to T
N
G
at correct intervals
commit
|
commitdiff
|
tree
2018-03-29
M
agnu
s
Lundbor
g
Imp
r
oved check of if only forces are com
p
uted in do_pai
r
s()
commit
|
commitdiff
|
tree
2017-12-05
Ma
g
nus Lundborg
SIM
D
accel
e
r
ated U
r
ey-Bradl
e
y
commit
|
commitdiff
|
tree
2017-11-18
Magnus Lundborg
Added Magnus Lundborg
a
s contr
i
butor in the manual
.
Added
Magnus Lundborg
as contributor in the manual.
commit
|
commitdiff
|
tree
2017-11-08
M
a
gnus
L
undborg
Upd
a
te to
TNG v 1
.
8
.
1
commit
|
commitdiff
|
tree
2017-10-13
Magnus Lun
d
b
o
rg
Do not include head
e
rs
r
e
l
a
ted to
Obse
r
vablesHi
s
tor
y
commit
|
commitdiff
|
tree
2017-10-03
Magnus Lundborg
Write atom masses and part
i
al charges to TNG
commit
|
commitdiff
|
tree
2017-06-11
Magnus
L
und
b
org
Updated TNG to
vers
i
on 1
.
8
commit
|
commitdiff
|
tree
2015-12-05
Magnus
L
undborg
Wri
t
e for
c
es and velocities t
o
compressed TNG
.
commit
|
commitdiff
|
tree
2015-11-30
Magnus Lund
b
o
rg
Fi
x
ed
t
ypos in output
.
commit
|
commitdiff
|
tree
2015-11-25
M
a
gnus Lund
b
org
Us
e
l
oc
a
l
v
ariables instead of those in *ir
.
commit
|
commitdiff
|
tree
2015-06-24
Magnu
s
Lundborg
Update header when
a
p
pendi
n
g to TNG file
.
commit
|
commitdiff
|
tree
2015-06-12
Magnus Lundbo
r
g
TNG
v
e
rs
i
on
1
.
7
.
6
commit
|
commitdiff
|
tree
2015-05-16
Magnus Lundborg
T
N
G version 1
.
7
.
5
commit
|
commitdiff
|
tree
2015-04-21
Ma
g
nu
s
L
undb
o
rg
TNG ver
s
i
on 1
.
7
.
3
commit
|
commitdiff
|
tree
2014-11-24
Magnus
Lu
n
dborg
Whe
n
writing TNG
t
he
input must
contain mo
l
ecule data
.
commit
|
commitdiff
|
tree
2014-09-02
Magnus L
u
ndbo
r
g
TNG Fi
x
f
o
r
GM
X
_DOUBLE builds and where ZLIB is
n
ot
.
.
.
commit
|
commitdiff
|
tree
2014-09-02
Mag
n
us Lundborg
F
i
x
dat
a
block lengt
h
wh
e
n
u
n
compr
e
ssing TNG data
.
commit
|
commitdiff
|
tree
2014-09-01
Magnus Lundborg
TNG: Han
d
le
la
r
ge f
i
l
e
s o
n
32 bit systems
.
commit
|
commitdiff
|
tree
2014-09-01
Magnus Lu
n
dborg
When writing TNG include file closing in wallc
y
cl
e
.
commit
|
commitdiff
|
tree
2014-08-21
Ma
g
nus L
u
ndborg
Fi
x
e
d
TNG memory alig
n
ment problem and re
s
et pointers
.
commit
|
commitdiff
|
tree
2014-07-05
M
a
g
nus Lundborg
Fix bug
c
a
u
s
ing read
i
n
g
next frame n
o
t to stop
.
commit
|
commitdiff
|
tree
2014-07-05
Magnus Lundborg
Fi
x
tng_num_fra
m
e_sets_get() with no
frame s
e
ts
.
commit
|
commitdiff
|
tree
2014-06-28
Magnus
L
u
ndbor
g
Update
TNG build system
commit
|
commitdiff
|
tree
2014-06-24
Magnus Lun
d
borg
Improve
d
check t
o
dec
i
d
e if to add cha
i
n/r
e
s
i
due
.
commit
|
commitdiff
|
tree
2014-06-19
Magnus Lundborg
Bu
m
p
e
d the
T
NG library to the late
s
t
version
.
commit
|
commitdiff
|
tree
2014-05-31
Mag
n
us Lundborg
Fix bug writing TNG output from dump
.
commit
|
commitdiff
|
tree
2014-05-31
Magnus Lu
n
d
b
org
Bug fix in the TNG lib
r
ary t
o
improve reading
.
commit
|
commitdiff
|
tree
2014-04-24
Magnus Lundborg
More e
f
ficient TNG sel
e
ction group c
r
eati
o
n
commit
|
commitdiff
|
tree
2014-04-16
Ma
g
nus
Lundbor
g
Fi
x
ed b
u
g inv
e
rting com
p
ressio
n
pr
e
c
ision
.
commit
|
commitdiff
|
tree
2014-03-01
M
agnus Lundborg
Bumped
TNG to
latest version
.
commit
|
commitdiff
|
tree
2014-02-13
Mag
n
us Lundborg
One more bump of the
T
NG vers
i
o
n
.
commit
|
commitdiff
|
tree
2014-02-13
Magnus
L
undborg
R
e
moved option t
o
use OpenMP with the TNG
l
ibrary
.
commit
|
commitdiff
|
tree
2014-02-12
Magnus
Lundborg
Enable TNG bu
i
l
ds on
W
i
ndo
w
s by default
.
commit
|
commitdiff
|
tree
2014-02-12
Magn
u
s Lu
n
dborg
Bump
e
d T
N
G to latest version
.
commit
|
commitdiff
|
tree
2014-02-11
Magnus Lundb
o
rg
Add
e
d information about
ho
w
to cite th
e
T
N
G
p
a
p
er
.
commit
|
commitdiff
|
tree
2014-01-20
Magn
u
s Lundborg
Add
T
NG writing
a
nd reading s
u
pport
commit
|
commitdiff
|
tree
2013-10-29
Magnus Lu
n
dborg
Fixed memory le
a
k in gmx
d
um
p
.
commit
|
commitdiff
|
tree
2013-09-02
Magnus
Lundborg
Set upp
e
r case
of FFTW variable at the
r
ight place
.
commit
|
commitdiff
|
tree
2013-04-29
Magnu
s
Lundborg
Fixes
"Func
t
ion type U-B
n
o
t
i
m
p
lemented in ip_pert
.
"
commit
|
commitdiff
|
tree