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Move gmx_ffparams_t to forcefieldparameters
2018-10-16
Magnus Lundb
o
rg
Move gmx_f
f
params_t to
for
c
efieldparameters
commit
|
commitdiff
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tree
2018-10-15
Magnus
L
undborg
E
nable output of a
v
era
g
e
p
ull force and positions
.
commit
|
commitdiff
|
tree
2018-10-03
Magnus Lundborg
Allow using
COM
of previous step as
PBC reference
commit
|
commitdiff
|
tree
2018-09-26
Magnus L
u
ndborg
Added pullC
h
eckPbcW
i
thinGroup(
)
to check one g
r
oup
commit
|
commitdiff
|
tree
2018-09-25
Magnus Lundborg
A
d
d marg
i
n as input to
pullGroupObe
y
sPbcRestrictions
commit
|
commitdiff
|
tree
2018-09-21
Magnus Lundborg
Fixes a b
u
g
i
n pull g
r
oup
si
z
e
calc
u
l
ation
commit
|
commitdiff
|
tree
2018-09-07
Magnus Lundborg
Check
q
p
e
r
t
urbation when PME o
n
GPU
i
s
tested
commit
|
commitdiff
|
tree
2018-06-04
Ma
g
nu
s
Lundborg
W
rite lambdas
a
nd box to TNG at cor
r
ect
i
nterv
a
l
s
commit
|
commitdiff
|
tree
2018-03-29
Magnu
s
Lundb
o
rg
I
m
proved che
c
k of
i
f only forces are compute
d
in do_pairs()
commit
|
commitdiff
|
tree
2017-12-05
Magnus Lun
d
borg
S
I
MD accelerated Ure
y
-Bradley
commit
|
commitdiff
|
tree
2017-11-18
Ma
g
n
u
s
Lu
n
dbo
r
g
Ad
d
ed Magnu
s
Lundborg as contrib
u
tor in
t
he man
u
al
.
commit
|
commitdiff
|
tree
2017-11-08
Mag
n
u
s
Lundborg
Update to TNG v 1
.
8
.
1
commit
|
commitdiff
|
tree
2017-10-13
Magnus
L
und
b
o
rg
Do not incl
u
de h
e
aders related to
Obse
r
v
ables
H
istory
commit
|
commitdiff
|
tree
2017-10-03
Magnu
s
Lundborg
W
rite ato
m
m
a
sses and
p
ar
t
ial charges to TNG
commit
|
commitdiff
|
tree
2017-06-11
Magnus Lundborg
Updated TNG to version 1
.
8
commit
|
commitdiff
|
tree
2015-12-05
Magn
u
s
L
undborg
W
r
ite forces and vel
o
cities to compressed TNG
.
commit
|
commitdiff
|
tree
2015-11-30
Magnus Lundb
o
rg
Fixed
t
y
p
os in output
.
commit
|
commitdiff
|
tree
2015-11-25
Magnus Lundbo
r
g
Use lo
c
al variables
i
n
stead of those in *
i
r
.
commit
|
commitdiff
|
tree
2015-06-24
Magnu
s
Lundborg
U
pdat
e
header w
h
en app
e
nding to TNG f
i
le
.
commit
|
commitdiff
|
tree
2015-06-12
Magn
u
s Lund
b
org
TNG version 1
.
7
.
6
commit
|
commitdiff
|
tree
2015-05-16
Magnus Lundborg
T
N
G
v
ersion 1
.
7
.
5
commit
|
commitdiff
|
tree
2015-04-21
Magnus Lund
b
o
r
g
TN
G
ve
r
sion 1
.
7
.
3
commit
|
commitdiff
|
tree
2014-11-24
Magnus
Lundbor
g
W
hen writin
g
TNG the i
n
put must
c
o
ntain molecule da
t
a
.
commit
|
commitdiff
|
tree
2014-09-02
Magnus Lun
d
borg
TNG Fix fo
r
GM
X
_DOUBLE build
s
and where ZL
I
B i
s
n
ot
.
.
.
commit
|
commitdiff
|
tree
2014-09-02
M
agnus
L
undborg
F
i
x data block length wh
e
n uncom
p
ressing
T
NG data
.
commit
|
commitdiff
|
tree
2014-09-01
M
a
gnus L
u
n
d
bor
g
TNG: Handle
large
files on 32
b
it
s
y
s
t
ems
.
commit
|
commitdiff
|
tree
2014-09-01
M
a
gnus
Lundborg
When writing TNG include file closi
n
g
in wallcycle
.
commit
|
commitdiff
|
tree
2014-08-21
M
agnus L
u
ndbor
g
F
ixed TNG
m
emory
align
m
ent p
r
oblem and rese
t
pointers
.
commit
|
commitdiff
|
tree
2014-07-05
M
agnu
s
Lundborg
Fi
x
bug causing reading next frame
not to stop
.
commit
|
commitdiff
|
tree
2014-07-05
Magn
u
s L
u
ndb
o
r
g
F
i
x
tng_num_frame_s
e
ts_get() w
i
th no
frame
sets
.
commit
|
commitdiff
|
tree
2014-06-28
Magnus Lu
n
dborg
Update TNG build system
commit
|
commitdiff
|
tree
2014-06-24
Mag
n
us Lun
d
borg
Improved check to decide if to ad
d
chain/residue
.
commit
|
commitdiff
|
tree
2014-06-19
M
a
g
n
us
Lundbo
r
g
Bumped
t
he TNG library to
t
he la
t
est version
.
commit
|
commitdiff
|
tree
2014-05-31
Magnus Lundb
o
rg
Fix bug
wri
t
in
g
T
N
G outp
u
t fr
o
m dum
p
.
commit
|
commitdiff
|
tree
2014-05-31
M
agnu
s
Lundborg
Bug fix in the TNG libra
r
y
to improv
e
readi
n
g
.
commit
|
commitdiff
|
tree
2014-04-24
Mag
n
us Lundborg
M
ore
e
fficient TNG se
l
e
c
tion group creation
commit
|
commitdiff
|
tree
2014-04-16
Magnus L
u
ndborg
F
i
x
e
d bug invert
i
ng compression pre
c
i
sion
.
commit
|
commitdiff
|
tree
2014-03-01
Magnus Lundborg
B
umped
T
NG to latest version
.
commit
|
commitdiff
|
tree
2014-02-13
Ma
g
nus Lundborg
One
m
ore bump of th
e
TNG
versi
o
n
.
commit
|
commitdiff
|
tree
2014-02-13
Magnus Lundborg
Removed op
t
ion to
u
se
OpenMP w
i
t
h
t
he TNG li
b
rary
.
commit
|
commitdiff
|
tree
2014-02-12
Magnu
s
Lu
n
d
bor
g
Enable
TNG bui
l
ds on
W
in
d
ows by default
.
commit
|
commitdiff
|
tree
2014-02-12
Ma
g
nus L
u
ndborg
B
u
mped T
N
G to lates
t
versi
o
n
.
commit
|
commitdiff
|
tree
2014-02-11
Magnus Lundborg
A
dded infor
m
ation about how
to cite the TNG
paper
.
commit
|
commitdiff
|
tree
2014-01-20
Magnus Lundborg
Add
T
N
G writing and
r
ead
i
ng su
p
por
t
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|
commitdiff
|
tree
2013-10-29
Magnus Lundborg
Fi
x
ed memory le
a
k in gmxdump
.
commit
|
commitdiff
|
tree
2013-09-02
Magn
u
s Lundborg
Set u
p
pe
r
case of FFTW
v
ariable at the right place
.
commit
|
commitdiff
|
tree
2013-04-29
M
a
gnus Lun
d
borg
F
i
xes
"
F
u
nction type U-
B
not implemented in ip_pert
.
"
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|
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|
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