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Added option to gmx nmeig to print ZPE.
2018-09-07
Magnus Lundborg
C
heck q perturbation when PME on GPU is tes
t
ed
commit
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commitdiff
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tree
2018-06-04
M
agnus Lundborg
Writ
e
lambdas
a
n
d box to TN
G
at correct interval
s
commit
|
commitdiff
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tree
2018-03-29
Ma
g
n
us Lundbor
g
Improved check of if only force
s
ar
e
computed
in do_pairs()
commit
|
commitdiff
|
tree
2017-12-05
M
a
gnus Lund
b
org
SIM
D
accelerated Ure
y
-Bradley
commit
|
commitdiff
|
tree
2017-11-18
M
a
g
n
us
Lundbo
r
g
Added M
a
g
nus
Lu
n
dborg as con
t
rib
u
tor in the man
u
al
.
Added
Magnus Lundborg
as contributor in the manual.
commit
|
commitdiff
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tree
2017-11-08
Mag
n
u
s
Lundborg
Update
t
o TNG v 1
.
8
.
1
commit
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commitdiff
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tree
2017-10-13
Magnus
L
undb
o
rg
Do not incl
u
de
h
eaders
related to Ob
s
ervablesHistory
commit
|
commitdiff
|
tree
2017-10-03
Magnus Lundbo
r
g
Wr
i
te
atom masses and partial charges to TNG
commit
|
commitdiff
|
tree
2017-06-11
Magnus Lund
b
org
U
p
dated TNG t
o
versio
n
1
.
8
commit
|
commitdiff
|
tree
2015-12-05
Magnus Lu
n
dborg
W
ri
t
e
forces and velocities to compress
e
d
TNG
.
commit
|
commitdiff
|
tree
2015-11-30
Magn
u
s Lundborg
Fixed ty
p
os in output
.
commit
|
commitdiff
|
tree
2015-11-25
Mag
n
u
s
L
u
ndbo
r
g
Use local vari
a
b
l
es
i
nstead of those i
n
*ir
.
commit
|
commitdiff
|
tree
2015-06-24
Magnus Lundb
o
rg
Upd
a
te he
a
d
e
r when
appendi
n
g to TNG file
.
commit
|
commitdiff
|
tree
2015-06-12
M
agnus Lundbo
r
g
TN
G
version 1
.
7
.
6
commit
|
commitdiff
|
tree
2015-05-16
M
a
g
n
u
s
L
undb
o
rg
TNG version 1
.
7
.
5
commit
|
commitdiff
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tree
2015-04-21
Magnus Lundborg
TNG version 1
.
7
.
3
commit
|
commitdiff
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tree
2014-11-24
Ma
g
nus
L
undbor
g
W
h
en wr
i
ting TN
G
the input
m
us
t
contain molecule data
.
commit
|
commitdiff
|
tree
2014-09-02
Magnus Lu
n
d
b
or
g
TNG Fix
for GMX_DOUBL
E
builds and where
Z
LIB is n
o
t
.
.
.
commit
|
commitdiff
|
tree
2014-09-02
M
a
gnus Lundb
o
r
g
Fix data b
l
ock length w
h
e
n
uncom
p
ressin
g
TN
G
data
.
commit
|
commitdiff
|
tree
2014-09-01
Magnus Lundborg
TNG: Handle large
f
i
l
es on 3
2
bit systems
.
commit
|
commitdiff
|
tree
2014-09-01
Magnus Lundborg
When writing TNG include file closing
i
n wallcycle
.
commit
|
commitdiff
|
tree
2014-08-21
M
a
g
nus Lundborg
Fixed
TNG memo
r
y
a
l
ign
m
ent problem and
r
eset pointers
.
commit
|
commitdiff
|
tree
2014-07-05
M
a
g
nus Lundborg
F
ix bug
c
ausin
g
read
i
n
g
next frame no
t
to sto
p
.
commit
|
commitdiff
|
tree
2014-07-05
Magnus Lundborg
F
i
x tng
_
num_frame
_
sets_get() wi
t
h no frame se
t
s
.
commit
|
commitdiff
|
tree
2014-06-28
Magnu
s
Lun
d
borg
Up
d
ate
T
NG buil
d
s
y
stem
commit
|
commitdiff
|
tree
2014-06-24
Magnus Lundbo
r
g
I
mpr
o
ved check to
d
ecide if to add
c
hain/
r
esidue
.
commit
|
commitdiff
|
tree
2014-06-19
Magnu
s
Lun
d
borg
Bumped the T
N
G librar
y
to the
lat
e
st version
.
commit
|
commitdiff
|
tree
2014-05-31
Magnus Lundbo
r
g
Fix bug writing TNG
output fr
o
m dump
.
commit
|
commitdiff
|
tree
2014-05-31
Magnus Lundborg
Bug
fix
in
t
he TNG
l
ibrary to improve
r
e
ading
.
commit
|
commitdiff
|
tree
2014-04-24
M
ag
n
us Lundbo
r
g
More efficient TNG selec
t
ion group
c
reation
commit
|
commitdiff
|
tree
2014-04-16
Magn
u
s
L
undborg
F
ixed bug invertin
g
c
o
m
pression p
r
ecision
.
commit
|
commitdiff
|
tree
2014-03-01
Magnus
Lundborg
B
umped
TNG
to lates
t
version
.
commit
|
commitdiff
|
tree
2014-02-13
Magnus Lu
n
db
o
rg
One more bump of
the TNG version
.
commit
|
commitdiff
|
tree
2014-02-13
M
a
gnus Lundbor
g
Removed option t
o
us
e
O
p
en
M
P
with
t
h
e
T
NG library
.
commit
|
commitdiff
|
tree
2014-02-12
Magn
u
s Lund
b
or
g
Enable
T
N
G
buil
d
s on Windo
w
s b
y
default
.
commit
|
commitdiff
|
tree
2014-02-12
Magnus Lundborg
Bumped T
N
G t
o
lates
t
ver
s
i
o
n
.
commit
|
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|
tree
2014-02-11
M
a
g
nus Lundbo
r
g
A
dded
information about how to cite th
e
TNG pa
p
er
.
commit
|
commitdiff
|
tree
2014-01-20
Magnus
Lundb
o
rg
Add TNG w
r
it
i
ng and readi
n
g su
p
p
o
rt
commit
|
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|
tree
2013-10-29
M
a
gnus
L
u
n
d
b
org
Fix
e
d
m
emory leak in gmxd
u
mp
.
commit
|
commitdiff
|
tree
2013-09-02
Magnus
Lundborg
Set upper case of
F
FTW var
i
able at the r
i
ght place
.
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|
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|
tree
2013-04-29
M
a
g
nus Lun
d
b
o
r
g
Fixes "Functi
o
n type
U-B not implemented in ip_pert
.
"
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