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Fix PQR file output
2017-12-05
Ma
g
nus Lundbor
g
SIMD a
c
celerated Urey-Bradley
commit
|
commitdiff
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tree
2017-11-18
M
ag
n
us Lundborg
Added Magnus L
u
ndbo
r
g
as co
n
t
ributor in the manual
.
Added
Magnus Lundborg
as contributor in the manual.
commit
|
commitdiff
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tree
2017-11-08
Magnus Lundborg
Update to
TNG v
1
.
8
.
1
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|
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|
tree
2017-10-13
Magnu
s
Lundborg
Do not
i
nc
l
u
d
e headers relat
e
d
t
o
Ob
s
e
rvablesHistory
commit
|
commitdiff
|
tree
2017-10-03
Magnus Lundborg
Write atom mass
e
s an
d
partial c
h
arg
e
s
to TNG
commit
|
commitdiff
|
tree
2017-06-11
Magnus Lundborg
Updat
e
d TNG to vers
i
on 1
.
8
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|
commitdiff
|
tree
2015-12-05
M
agn
u
s Lundbo
r
g
Write forces and v
e
locit
i
es
t
o c
o
mpressed TNG
.
commit
|
commitdiff
|
tree
2015-11-30
Magnus Lundbo
r
g
Fixed typ
o
s in outpu
t
.
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|
commitdiff
|
tree
2015-11-25
Magnu
s
Lundborg
Use
l
o
cal
v
ariables
i
nstead
o
f
t
hose in *ir
.
commit
|
commitdiff
|
tree
2015-06-24
Magnu
s
Lundborg
Update header
w
h
en appen
d
ing
to T
N
G
f
ile
.
commit
|
commitdiff
|
tree
2015-06-12
Ma
g
nus Lundborg
TNG versio
n
1
.
7
.
6
commit
|
commitdiff
|
tree
2015-05-16
Mag
n
us
Lundborg
TNG ve
r
s
ion 1
.
7
.
5
commit
|
commitdiff
|
tree
2015-04-21
Magnus Lu
n
dbo
r
g
TNG ver
s
ion 1
.
7
.
3
commit
|
commitdiff
|
tree
2014-11-24
Magnus Lundborg
When writing
TN
G
the input must
contain mol
e
c
u
le data
.
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|
commitdiff
|
tree
2014-09-02
Magnus Lun
d
borg
TNG Fix for GMX_D
O
UBLE b
u
ilds and where ZLIB
is not
.
.
.
commit
|
commitdiff
|
tree
2014-09-02
Magnus Lundborg
F
i
x data block leng
t
h wh
e
n uncompressing TNG data
.
commit
|
commitdiff
|
tree
2014-09-01
Mag
n
u
s
Lundborg
TNG: Handle
larg
e
fil
e
s
on
32
bit systems
.
commit
|
commitdiff
|
tree
2014-09-01
Magnus Lundborg
When writing TNG in
c
lude file clo
s
i
n
g in wallcycle
.
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|
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|
tree
2014-08-21
Magnus Lundbo
r
g
F
i
xed TN
G
memory
alignme
n
t problem and res
e
t
p
oi
n
ters
.
commit
|
commitdiff
|
tree
2014-07-05
M
a
gnus L
u
ndborg
Fi
x
bug ca
u
sing read
i
ng
next frame not to stop
.
commit
|
commitdiff
|
tree
2014-07-05
Magnus Lundbo
r
g
Fi
x
tng_nu
m
_
frame_sets_get() with no
f
rame set
s
.
commit
|
commitdiff
|
tree
2014-06-28
Magnu
s
Lu
n
dborg
Update TNG bui
l
d system
commit
|
commitdiff
|
tree
2014-06-24
Magnus
L
un
d
b
org
Impr
o
ved check to
dec
i
de if to add chain/residue
.
commit
|
commitdiff
|
tree
2014-06-19
Mag
n
us Lundb
o
rg
Bum
p
e
d
the
T
N
G
li
b
r
ary
t
o the latest version
.
commit
|
commitdiff
|
tree
2014-05-31
Ma
g
nus Lundborg
Fix bug writing T
N
G output from dump
.
commit
|
commitdiff
|
tree
2014-05-31
Ma
g
nus Lundborg
Bug fi
x
in
t
he
TNG libra
r
y to i
m
pro
v
e reading
.
commit
|
commitdiff
|
tree
2014-04-24
M
agnu
s
Lu
n
d
borg
More efficient TNG
s
electio
n
group creation
commit
|
commitdiff
|
tree
2014-04-16
Magnus Lundborg
Fixed bug inverting compre
s
sion precisio
n
.
commit
|
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|
tree
2014-03-01
Magnus Lundborg
Bumped TNG
t
o latest version
.
commit
|
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|
tree
2014-02-13
Magnus Lundborg
One more
bump
o
f the TNG versi
o
n
.
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|
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|
tree
2014-02-13
M
a
gnus Lundbor
g
Removed option
to u
s
e OpenMP
w
i
t
h the TNG library
.
commit
|
commitdiff
|
tree
2014-02-12
Magnus L
u
ndborg
En
a
ble TNG b
u
ild
s
on Win
d
ows by default
.
commit
|
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|
tree
2014-02-12
Magnus Lu
n
dborg
Bumped TNG to latest version
.
commit
|
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|
tree
2014-02-11
Magnus
L
u
n
dborg
Ad
d
ed information abo
u
t how to cite the
T
NG paper
.
commit
|
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|
tree
2014-01-20
M
a
gnu
s
Lundborg
Add TNG writing and reading
s
uppor
t
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|
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|
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2013-10-29
Mag
n
us Lundborg
Fix
e
d me
m
or
y
le
a
k in gmxd
u
mp
.
commit
|
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|
tree
2013-09-02
Magn
u
s Lundborg
Set
u
p
per case of FFTW
vari
a
ble at the ri
g
ht pla
c
e
.
commit
|
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|
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2013-04-29
Magnus Lundborg
Fixe
s
"Funct
i
on type U-B not im
p
lemen
t
ed in ip
_
pert
.
"
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|
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