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Improved check of if only forces are computed in do_pairs()
2018-03-29
M
a
gnus
L
undborg
I
m
pr
o
ved c
h
e
c
k
o
f if only forces are com
p
ut
e
d in do_pairs(
)
commit
|
commitdiff
|
tree
2017-12-05
Magnus Lundborg
SIMD accelera
t
ed Urey-Bradley
commit
|
commitdiff
|
tree
2017-11-18
M
agnus Lundborg
Added Magnus Lundborg as contributor in the manual
.
Added
Magnus Lundborg
as contributor in the manual.
commit
|
commitdiff
|
tree
2017-11-08
Ma
g
nus Lundborg
Update
t
o TNG v 1
.
8
.
1
commit
|
commitdiff
|
tree
2017-10-13
Ma
g
nus Lundborg
Do not include headers r
e
lat
e
d
to
O
bse
r
vab
l
es
H
istory
commit
|
commitdiff
|
tree
2017-10-03
Magnus Lu
n
d
borg
Write atom m
a
sses
an
d
partial charges
to TNG
commit
|
commitdiff
|
tree
2017-06-11
M
agnus Lundborg
Up
d
ated
TNG to
v
ersion 1
.
8
commit
|
commitdiff
|
tree
2015-12-05
Magnus Lu
n
dbor
g
Write forces an
d
velocities to co
m
p
r
essed TNG
.
commit
|
commitdiff
|
tree
2015-11-30
Magnus Lundborg
Fix
e
d
typos in output
.
commit
|
commitdiff
|
tree
2015-11-25
Magnu
s
L
u
ndborg
Use local variables instead of those
in *ir
.
commit
|
commitdiff
|
tree
2015-06-24
Magn
u
s Lundborg
Update
h
eader when appending to TNG file
.
commit
|
commitdiff
|
tree
2015-06-12
Magnus
L
undborg
T
NG version 1
.
7
.
6
commit
|
commitdiff
|
tree
2015-05-16
Magnu
s
Lundbor
g
T
NG ve
r
si
o
n 1
.
7
.
5
commit
|
commitdiff
|
tree
2015-04-21
Magnus Lundborg
TNG version 1
.
7
.
3
commit
|
commitdiff
|
tree
2014-11-24
Magnus Lundborg
When
w
riting TNG the
input
must contain molecule d
a
ta
.
commit
|
commitdiff
|
tree
2014-09-02
Mag
n
u
s
Lundborg
TNG Fix for
G
MX_DOUB
L
E builds and w
h
ere ZLIB is not
.
.
.
commit
|
commitdiff
|
tree
2014-09-02
M
a
gnus Lundborg
Fix data
b
lock length when uncompressing T
N
G
data
.
commit
|
commitdiff
|
tree
2014-09-01
Magnus
L
u
n
dborg
TNG: Ha
n
dle
larg
e
fil
e
s on
3
2 bit syste
m
s
.
commit
|
commitdiff
|
tree
2014-09-01
Magnus Lundborg
When writing
TNG
i
n
clude file
closin
g
in wallcyc
l
e
.
commit
|
commitdiff
|
tree
2014-08-21
Magnu
s
Lu
n
dbo
r
g
Fixed TNG m
e
mory al
i
g
nm
e
nt problem and reset
point
e
rs
.
commit
|
commitdiff
|
tree
2014-07-05
Magnus
L
und
b
org
F
i
x bug causing
read
i
ng next
f
r
a
me
not to
s
top
.
commit
|
commitdiff
|
tree
2014-07-05
Magnus Lundbo
r
g
Fix
t
ng_nu
m
_frame_sets_g
e
t() with no frame sets
.
commit
|
commitdiff
|
tree
2014-06-28
M
agnus Lun
d
borg
U
p
date TNG
build system
commit
|
commitdiff
|
tree
2014-06-24
Magnus Lundborg
Improved check to decid
e
if to a
d
d chain/resi
d
u
e
.
commit
|
commitdiff
|
tree
2014-06-19
M
agnus Lundbor
g
Bum
p
e
d
the TNG
libr
a
ry to the la
t
est
version
.
commit
|
commitdiff
|
tree
2014-05-31
Magnus
Lundborg
F
ix bug writing TN
G
output from dump
.
commit
|
commitdiff
|
tree
2014-05-31
Mag
n
us Lu
n
dborg
B
u
g fix in
the
TNG
l
ib
r
ary to impro
v
e read
i
ng
.
commit
|
commitdiff
|
tree
2014-04-24
Magn
u
s Lundborg
More effic
i
ent TNG sel
e
ction group
cre
a
tion
commit
|
commitdiff
|
tree
2014-04-16
Magnus Lundborg
Fixe
d
bug
inverting compression precision
.
commit
|
commitdiff
|
tree
2014-03-01
Magnus Lundborg
Bumped TNG to
l
ate
s
t
v
ersion
.
commit
|
commitdiff
|
tree
2014-02-13
Magnus Lundborg
One more
b
ump o
f
th
e
TNG v
e
rsion
.
commit
|
commitdiff
|
tree
2014-02-13
Magnus Lund
b
org
Removed option to use Op
e
n
M
P
w
ith the TNG librar
y
.
commit
|
commitdiff
|
tree
2014-02-12
M
a
g
nus Lundbor
g
Enable TNG builds
on W
i
ndo
w
s by d
e
fault
.
commit
|
commitdiff
|
tree
2014-02-12
Magnus Lundborg
Bumped TNG to latest version
.
commit
|
commitdiff
|
tree
2014-02-11
Magnus Lundborg
Added infor
m
ation about how to cite the TNG pape
r
.
commit
|
commitdiff
|
tree
2014-01-20
Magnus Lundborg
Ad
d
TNG writing and rea
d
ing suppo
r
t
commit
|
commitdiff
|
tree
2013-10-29
Magnus L
u
ndborg
Fixed memory leak in gmxdump
.
commit
|
commitdiff
|
tree
2013-09-02
M
agnus Lund
b
org
Set u
p
per case of FFTW variable
a
t the right place
.
commit
|
commitdiff
|
tree
2013-04-29
M
agnus Lundborg
Fixes "
F
unction ty
p
e U-
B
not implemented in ip_pert
.
"
commit
|
commitdiff
|
tree