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Move gmx_ffparams_t to forcefieldparameters
2018-10-16
Magnus Lun
d
b
o
rg
Move gmx_ffpara
m
s_t to forcefieldparameters
commit
|
commitdiff
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tree
2018-10-15
Ma
g
nus L
u
ndb
o
rg
Enable
o
utput of average pull force and positions
.
commit
|
commitdiff
|
tree
2018-10-03
Magn
u
s Lundborg
Al
l
ow using COM of previous step
as
PBC reference
commit
|
commitdiff
|
tree
2018-09-26
Magnu
s
Lundborg
A
d
d
e
d
p
ullCheckPbcWithinGrou
p
(
)
to ch
e
ck
o
n
e group
commit
|
commitdiff
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tree
2018-09-25
Magnus L
u
ndborg
A
dd margin as input to pullGroupO
b
eysPbcRes
t
rictions
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commitdiff
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tree
2018-09-21
M
a
gnus Lundborg
Fixes a bug in pu
l
l group size calcula
t
i
o
n
commit
|
commitdiff
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tree
2018-09-07
Ma
g
nus L
u
n
d
borg
Check q pertu
r
bation when PME on GPU is tested
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tree
2018-06-04
Ma
g
nus
L
u
n
dborg
Writ
e
lamb
d
as and box to TNG at corr
e
ct intervals
commit
|
commitdiff
|
tree
2018-03-29
Magnus Lundborg
Im
p
roved check of if only for
c
es are
c
o
mputed in do
_
p
airs
(
)
commit
|
commitdiff
|
tree
2017-12-05
Magnus L
u
ndborg
SIMD acceler
a
ted Urey-Bradley
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|
commitdiff
|
tree
2017-11-18
Magnus Lundbo
r
g
Added Magn
u
s Lundborg as contribut
o
r
i
n the
manual
.
Added
Magnus Lundborg
as contributor in the manual.
commit
|
commitdiff
|
tree
2017-11-08
Magnu
s
Lundb
o
rg
U
pd
a
te to TNG v 1
.
8
.
1
commit
|
commitdiff
|
tree
2017-10-13
Magnus Lundborg
Do not
i
nclu
d
e
headers related t
o
Ob
s
ervab
l
e
sHist
o
ry
commit
|
commitdiff
|
tree
2017-10-03
Magnus Lundborg
W
r
i
te atom ma
s
s
es a
n
d partial
c
harg
e
s
to TNG
commit
|
commitdiff
|
tree
2017-06-11
M
agnus Lundborg
Updated TN
G
t
o ver
s
i
o
n 1
.
8
commit
|
commitdiff
|
tree
2015-12-05
Magnus Lundborg
Write for
c
es and
v
elocitie
s
to
compressed TNG
.
commit
|
commitdiff
|
tree
2015-11-30
Magnu
s
L
u
nd
b
org
Fixe
d
typos in output
.
commit
|
commitdiff
|
tree
2015-11-25
Magnus Lu
n
dborg
Use
local variables ins
t
ead o
f
those in *ir
.
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|
commitdiff
|
tree
2015-06-24
Mag
n
us
L
u
n
d
b
org
U
p
date header when appending to TNG fi
l
e
.
commit
|
commitdiff
|
tree
2015-06-12
Mag
n
u
s
L
u
ndborg
TNG vers
i
o
n
1
.
7
.
6
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|
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tree
2015-05-16
Magnus
Lundborg
T
NG version
1
.
7
.
5
commit
|
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|
tree
2015-04-21
M
a
gnus Lundborg
TNG versi
o
n 1
.
7
.
3
commit
|
commitdiff
|
tree
2014-11-24
Magnus Lundborg
When
w
riting TNG t
h
e input must contain mo
l
e
cule
d
ata
.
commit
|
commitdiff
|
tree
2014-09-02
Ma
g
nus L
u
nd
b
org
TNG F
i
x
f
or G
M
X_DOUBLE builds and w
h
ere ZL
I
B is not
.
.
.
commit
|
commitdiff
|
tree
2014-09-02
M
agnus
L
undborg
Fi
x
da
t
a bloc
k
length
w
h
en uncompr
e
ssi
n
g T
N
G
data
.
commit
|
commitdiff
|
tree
2014-09-01
Magnus
Lundborg
TNG: Handle
l
a
rge fil
e
s o
n
32 bit systems
.
commit
|
commitdiff
|
tree
2014-09-01
Magn
u
s Lundborg
W
hen writing TNG inclu
d
e file
closing in
wall
c
ycle
.
commit
|
commitdiff
|
tree
2014-08-21
Magnus
L
undbor
g
F
ixed TN
G
memo
r
y ali
g
nment problem
and reset pointers
.
commit
|
commitdiff
|
tree
2014-07-05
Magnus Lundborg
Fix bug
c
au
s
ing r
e
a
ding next f
r
ame
n
ot to
s
t
op
.
commit
|
commitdiff
|
tree
2014-07-05
Magnus Lundborg
Fix
t
ng_num_frame
_
sets_get() with
n
o fr
a
me sets
.
commit
|
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|
tree
2014-06-28
Ma
g
nus Lu
n
dborg
Update TNG build sy
s
tem
commit
|
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|
tree
2014-06-24
M
a
gnus Lundborg
Impr
o
ved check to decide if to add chain/re
s
idue
.
commit
|
commitdiff
|
tree
2014-06-19
Mag
n
u
s Lundb
o
r
g
Bumped th
e
TNG lib
r
a
r
y
t
o
the lates
t
v
ersion
.
commit
|
commitdiff
|
tree
2014-05-31
M
agnus
Lundborg
Fix bu
g
wr
i
ting TNG output from
d
ump
.
commit
|
commitdiff
|
tree
2014-05-31
Magnus
L
un
d
bo
r
g
Bug fix in t
h
e TNG library to
i
mprove reading
.
commit
|
commitdiff
|
tree
2014-04-24
Magnus Lundborg
More effi
c
ient TNG sel
e
c
t
ion g
r
oup creat
i
on
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|
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|
tree
2014-04-16
M
a
g
nus
L
un
d
borg
Fixed bug inverting
c
ompression pre
c
ision
.
commit
|
commitdiff
|
tree
2014-03-01
Ma
g
nus Lundborg
Bumpe
d
TNG to latest version
.
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|
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|
tree
2014-02-13
M
a
gnus Lundborg
One more bump of the TNG version
.
commit
|
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|
tree
2014-02-13
Mag
n
u
s
Lundborg
Remove
d
option to use O
p
enMP
w
ith the
T
N
G librar
y
.
commit
|
commitdiff
|
tree
2014-02-12
M
a
g
n
u
s Lundborg
Ena
b
le TNG build
s
on Windows by default
.
commit
|
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|
tree
2014-02-12
Magnus Lundborg
Bumpe
d
TNG to lat
e
st version
.
commit
|
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|
tree
2014-02-11
Magnus Lundborg
A
d
ded inf
o
rmati
o
n a
b
out how to ci
t
e t
h
e TNG paper
.
commit
|
commitdiff
|
tree
2014-01-20
M
a
gnus Lu
n
db
o
rg
Add T
N
G writing an
d
r
e
ading support
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|
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|
tree
2013-10-29
M
ag
n
u
s
Lundbor
g
F
i
xed me
m
ory
leak in gmxdump
.
commit
|
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|
tree
2013-09-02
Magnus Lundborg
Set
upper
c
ase of FFTW variable at th
e
r
i
ght place
.
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|
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|
tree
2013-04-29
Magnus Lundborg
Fixes "Func
t
i
o
n
type U-B
not impl
e
mented in
ip_pe
r
t
.
"
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