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SIMD accelerated Urey-Bradley
2017-12-05
Magn
u
s Lu
n
dborg
SIM
D
a
c
cel
e
r
a
t
e
d
Urey-Bradley
commit
|
commitdiff
|
tree
2017-11-18
Magnus Lun
d
borg
Added Magn
u
s Lundborg
a
s
cont
r
ibut
o
r in the manual
.
commit
|
commitdiff
|
tree
2017-11-08
Magnus Lundborg
Upd
a
t
e to TNG v 1
.
8
.
1
commit
|
commitdiff
|
tree
2017-10-13
Mag
n
us Lundborg
Do not include headers relate
d
to ObservablesHistory
commit
|
commitdiff
|
tree
2017-10-03
Magnus Lundborg
Write at
o
m masses and partial
c
harges to TNG
commit
|
commitdiff
|
tree
2017-06-11
Magnus
Lu
n
d
b
org
U
pdated TN
G
to version 1
.
8
commit
|
commitdiff
|
tree
2015-12-05
Magnus Lundborg
Write forces and v
e
loc
i
ties to compres
s
ed TNG
.
commit
|
commitdiff
|
tree
2015-11-30
Mag
n
u
s Lundborg
Fixed typo
s
in outpu
t
.
commit
|
commitdiff
|
tree
2015-11-25
Magn
u
s
Lundborg
Use lo
c
al variables instead of those in *
i
r
.
commit
|
commitdiff
|
tree
2015-06-24
Magnus Lundborg
Up
d
ate he
a
d
er when
a
ppending t
o
TNG file
.
commit
|
commitdiff
|
tree
2015-06-12
Magnus Lun
d
bo
r
g
TNG version 1
.
7
.
6
commit
|
commitdiff
|
tree
2015-05-16
Magnus Lundbo
r
g
TNG
v
e
rsio
n
1
.
7
.
5
commit
|
commitdiff
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tree
2015-04-21
Mag
n
us Lund
b
org
TNG version 1
.
7
.
3
commit
|
commitdiff
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tree
2014-11-24
Mag
n
us Lundborg
W
h
en writing TNG the input must
contain mole
c
ule d
a
ta
.
commit
|
commitdiff
|
tree
2014-09-02
Magn
u
s L
u
ndborg
T
NG Fix for GMX
_
DOUBLE builds a
n
d
where ZLIB is
not
.
.
.
commit
|
commitdiff
|
tree
2014-09-02
Magnu
s
Lundborg
Fix data bloc
k
lengt
h
when uncompre
s
sing
TNG data
.
commit
|
commitdiff
|
tree
2014-09-01
Magnus Lund
b
org
TNG: H
a
nd
l
e large
f
iles on 32 bit systems
.
commit
|
commitdiff
|
tree
2014-09-01
Magnus Lun
d
bo
r
g
W
h
en w
r
iting TNG include file
c
los
i
n
g
in wallcycle
.
commit
|
commitdiff
|
tree
2014-08-21
Magnus Lundbor
g
Fix
e
d
TNG me
m
o
ry alignment problem an
d
re
s
e
t pointers
.
commit
|
commitdiff
|
tree
2014-07-05
Magnus Lund
b
org
Fix
b
ug caus
i
ng rea
d
ing next frame not to stop
.
commit
|
commitdiff
|
tree
2014-07-05
Ma
g
nus
Lundborg
Fix
tng_nu
m
_frame_sets_
g
et() wi
t
h no frame sets
.
commit
|
commitdiff
|
tree
2014-06-28
Ma
g
nus Lun
d
borg
Update TNG build sys
t
em
commit
|
commitdiff
|
tree
2014-06-24
Magnus Lundborg
Improve
d
chec
k
to
d
ecide if to add
chain/residu
e
.
commit
|
commitdiff
|
tree
2014-06-19
M
a
g
n
us Lundborg
Bumped
the TNG li
b
rary to the
la
t
est version
.
commit
|
commitdiff
|
tree
2014-05-31
Magnus
Lundbo
r
g
Fix
b
ug writing TNG output from dump
.
commit
|
commitdiff
|
tree
2014-05-31
Mag
n
us Lund
b
o
r
g
Bug fi
x
i
n the TNG library t
o
i
mp
r
ov
e
r
e
adi
n
g
.
commit
|
commitdiff
|
tree
2014-04-24
M
a
gnus
L
u
n
dborg
More efficient TNG selectio
n
group
c
r
e
a
tion
commit
|
commitdiff
|
tree
2014-04-16
Magnus Lund
b
org
F
i
xed
b
ug
i
n
v
erting compression precisio
n
.
commit
|
commitdiff
|
tree
2014-03-01
M
a
gnus Lund
b
org
Bumpe
d
TNG to latest version
.
commit
|
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|
tree
2014-02-13
Magnus Lundborg
O
n
e
m
o
r
e
bump of the TNG ve
r
sion
.
commit
|
commitdiff
|
tree
2014-02-13
Magnus Lundborg
Removed opti
o
n to use
O
penMP with the TNG
library
.
commit
|
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tree
2014-02-12
Ma
g
nu
s
L
u
ndborg
Enable TNG
builds on
W
indows by defau
l
t
.
commit
|
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2014-02-12
M
a
gnus Lundborg
B
u
mped TNG t
o
latest
ve
r
sion
.
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|
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|
tree
2014-02-11
Mag
n
u
s Lundborg
Adde
d
i
n
formation about ho
w
t
o
cite the TNG pape
r
.
commit
|
commitdiff
|
tree
2014-01-20
Magnus Lundbor
g
Add TNG writing and reading s
u
p
p
o
rt
commit
|
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|
tree
2013-10-29
Magnu
s
L
u
n
db
o
r
g
Fixed memory
l
ea
k
in gmxdump
.
commit
|
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tree
2013-09-02
Ma
g
nus
L
un
d
borg
Set upper c
a
s
e
of FFTW variab
l
e
a
t
t
he
r
i
g
ht pla
c
e
.
commit
|
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2013-04-29
M
a
gnu
s
Lu
n
dbo
r
g
Fixes "
F
unction t
y
p
e
U
-
B
not implement
e
d in ip_pert
.
"
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