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Precision fix for rescbt code.
2018-12-14
Ma
g
nus
L
undborg
Set HAV
E
_LMFIT properl
y
commit
|
commitdiff
|
tree
2018-11-29
Magnus Lundborg
Make pull with CO
M
from pr
e
vious s
t
ep work with MPI
commit
|
commitdiff
|
tree
2018-10-16
Magnus Lundborg
Mov
e
g
m
x_ffparams_t to forcefie
l
dparameters
commit
|
commitdiff
|
tree
2018-10-15
Magnus
L
un
d
bo
r
g
Enable output of
a
v
erage
pull force
a
nd
positi
o
ns
.
commit
|
commitdiff
|
tree
2018-10-03
M
a
gnus
L
undborg
Allow us
i
ng COM of p
r
evious step
as PBC reference
commit
|
commitdiff
|
tree
2018-09-26
Magnus L
u
nd
b
org
Added
p
u
llChe
c
k
PbcWithinGroup() to check one gro
u
p
commit
|
commitdiff
|
tree
2018-09-25
Magnus Lundborg
A
dd
marg
i
n as input to pullGroupObeysPbcRestrict
i
ons
commit
|
commitdiff
|
tree
2018-09-21
Magnus
Lu
n
dborg
Fi
x
e
s
a bug
in pull gr
o
u
p
s
ize calcu
l
ation
commit
|
commitdiff
|
tree
2018-09-07
Magnus
Lundborg
Check q
perturbat
i
on when
P
M
E
on
G
PU
i
s
t
ested
commit
|
commitdiff
|
tree
2018-06-04
Ma
g
nus Lundborg
Write la
m
bdas
a
n
d box
to TN
G
at
c
orrect intervals
commit
|
commitdiff
|
tree
2018-03-29
M
ag
n
us
L
undborg
Imp
r
o
ved
check
o
f
i
f onl
y
forc
e
s are computed i
n
d
o_pairs()
commit
|
commitdiff
|
tree
2017-12-05
M
a
gnus Lundborg
SI
M
D
acc
e
lerated Urey-
B
radley
commit
|
commitdiff
|
tree
2017-11-18
Magnus Lundborg
Ad
d
e
d Magnus Lund
b
org as
c
o
nt
r
ibutor in the m
a
nual
.
Added
Magnus Lundborg
as contributor in the manual.
commit
|
commitdiff
|
tree
2017-11-08
Magnus Lundborg
Update to TNG v 1
.
8
.
1
commit
|
commitdiff
|
tree
2017-10-13
M
agnus Lu
n
dborg
Do not include hea
d
e
rs related to O
b
servab
l
e
sHis
t
ory
commit
|
commitdiff
|
tree
2017-10-03
M
agnu
s
Lu
n
dborg
W
r
ite atom
m
asses and par
t
ial ch
a
rg
e
s to TNG
commit
|
commitdiff
|
tree
2017-06-11
Ma
g
nus Lundborg
Up
d
ated
T
NG to
vers
i
on
1
.
8
commit
|
commitdiff
|
tree
2015-12-05
M
agnus Lundb
o
r
g
Writ
e
fo
r
ces
and veloc
i
t
ies to comp
r
essed TNG
.
commit
|
commitdiff
|
tree
2015-11-30
Magnu
s
L
u
ndb
o
rg
Fixed typos i
n
outp
u
t
.
commit
|
commitdiff
|
tree
2015-11-25
Magn
u
s
L
undbor
g
Use local variables instead of tho
s
e in *ir
.
commit
|
commitdiff
|
tree
2015-06-24
Magnus Lundbor
g
Update
h
eader
w
hen ap
p
ending to TNG f
i
l
e
.
commit
|
commitdiff
|
tree
2015-06-12
Magnus Lundborg
T
N
G version 1
.
7
.
6
commit
|
commitdiff
|
tree
2015-05-16
Magnus Lund
b
org
TN
G
version 1
.
7
.
5
commit
|
commitdiff
|
tree
2015-04-21
Ma
g
nus Lund
b
org
T
N
G
version 1
.
7
.
3
commit
|
commitdiff
|
tree
2014-11-24
Magnus Lu
n
db
o
rg
When writing TNG the input must co
n
ta
i
n mole
c
ule
da
t
a
.
commit
|
commitdiff
|
tree
2014-09-02
Magnus Lundborg
TNG Fix for G
M
X_DOUBLE b
u
ild
s
and wh
e
r
e
ZLIB is
n
ot
.
.
.
commit
|
commitdiff
|
tree
2014-09-02
Mag
n
us Lundborg
Fi
x
data b
l
ock l
e
n
g
th when
u
ncompr
e
ssing TNG data
.
commit
|
commitdiff
|
tree
2014-09-01
Magn
u
s Lundbo
r
g
TNG
:
H
a
n
dle lar
g
e file
s
o
n 32 bit syste
m
s
.
commit
|
commitdiff
|
tree
2014-09-01
Magnus
Lundborg
W
hen writing TNG include file closing
in wallcycle
.
commit
|
commitdiff
|
tree
2014-08-21
Magnu
s
Lundborg
Fixed TN
G
memory alignment problem and re
s
e
t pointers
.
commit
|
commitdiff
|
tree
2014-07-05
M
a
g
nus Lundbor
g
Fi
x
b
u
g ca
u
sing re
a
ding next frame not to stop
.
commit
|
commitdiff
|
tree
2014-07-05
Magnus Lun
d
bor
g
Fix
t
n
g
_num_
f
ra
m
e_sets_g
e
t(
)
wi
t
h
n
o frame sets
.
commit
|
commitdiff
|
tree
2014-06-28
M
a
gnus Lun
d
b
org
Upda
t
e
TNG build s
y
s
t
em
commit
|
commitdiff
|
tree
2014-06-24
Magnus Lundbor
g
Impr
o
ved
c
heck
t
o
d
ecid
e
i
f to
a
d
d
chain/re
s
idue
.
commit
|
commitdiff
|
tree
2014-06-19
Magnus Lundbor
g
B
u
mped the TNG library to the latest version
.
commit
|
commitdiff
|
tree
2014-05-31
Magnu
s
Lundborg
Fix bug
w
r
itin
g
TNG outpu
t
fro
m
dump
.
commit
|
commitdiff
|
tree
2014-05-31
M
a
g
n
us Lundborg
Bug
f
ix in the TNG library to improv
e
rea
d
i
n
g
.
commit
|
commitdiff
|
tree
2014-04-24
Magnus Lundbor
g
More effi
c
ient TNG
selection group creation
commit
|
commitdiff
|
tree
2014-04-16
Magnus
Lundbor
g
F
i
xed bu
g
inverti
n
g compre
s
sion preci
s
i
o
n
.
commit
|
commitdiff
|
tree
2014-03-01
Magnus Lundbo
r
g
Bumped TNG t
o
latest versi
o
n
.
commit
|
commitdiff
|
tree
2014-02-13
M
agnu
s
L
u
ndborg
One more bum
p
of the T
N
G version
.
commit
|
commitdiff
|
tree
2014-02-13
Magnus
L
un
d
borg
Re
m
oved option t
o
use
Open
M
P with the TNG
l
ibrar
y
.
commit
|
commitdiff
|
tree
2014-02-12
Magnu
s
Lundborg
Enable T
N
G builds on Windows by defa
u
lt
.
commit
|
commitdiff
|
tree
2014-02-12
Magnus Lundborg
B
u
mped
TNG to lat
e
st
v
ersion
.
commit
|
commitdiff
|
tree
2014-02-11
Magnus Lundborg
A
d
ded informa
t
ion about h
o
w to
ci
t
e th
e
T
NG pape
r
.
commit
|
commitdiff
|
tree
2014-01-20
Magnus Lundborg
Add
T
N
G
wr
i
t
i
ng and
reading suppor
t
commit
|
commitdiff
|
tree
2013-10-29
Mag
n
us Lun
d
borg
F
i
xed memory leak in gmxdump
.
commit
|
commitdiff
|
tree
2013-09-02
Magnus Lund
b
org
Set upp
e
r
case of FFTW varia
b
le
a
t the right place
.
commit
|
commitdiff
|
tree
2013-04-29
Magnus Lundborg
Fixes "Function type
U-B not imp
l
e
m
ented i
n
ip
_
per
t
.
"
commit
|
commitdiff
|
tree