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Add grompp check for usage of "define" field in mdp
2018-12-14
Magnu
s
Lun
d
b
o
rg
Set HAV
E
_L
M
F
IT proper
l
y
commit
|
commitdiff
|
tree
2018-11-29
Magnus
L
u
n
dborg
M
a
ke pull
w
ith COM
f
r
om previous step work with MPI
commit
|
commitdiff
|
tree
2018-10-16
Magnus Lundbo
r
g
Move gmx
_
f
f
params_t to fo
r
cefi
e
ldpara
m
eters
commit
|
commitdiff
|
tree
2018-10-15
Magnus L
u
ndbo
r
g
E
nable o
u
t
put of averag
e
pul
l
f
o
rc
e
and
positions
.
commit
|
commitdiff
|
tree
2018-10-03
Magn
u
s Lu
n
dbor
g
A
llow using COM
o
f
p
rev
i
ous step as
P
BC re
f
erence
commit
|
commitdiff
|
tree
2018-09-26
Magnu
s
L
u
ndborg
Added pullCheckPbcW
i
thinGr
o
up() to
c
heck one
g
roup
commit
|
commitdiff
|
tree
2018-09-25
Ma
g
nus Lundborg
A
d
d
m
argin as input t
o
pu
l
lGroupOb
e
ysPbcRestrictions
commit
|
commitdiff
|
tree
2018-09-21
Magnus Lu
n
dbo
r
g
Fi
x
es a bug i
n
pu
l
l group size calculation
commit
|
commitdiff
|
tree
2018-09-07
Magnus Lundborg
Che
c
k
q
perturbation
when
PME on GPU is tested
commit
|
commitdiff
|
tree
2018-06-04
Magnus Lundborg
Write lambdas and
box to T
N
G at corr
e
ct inter
v
als
commit
|
commitdiff
|
tree
2018-03-29
Mag
n
us Lund
b
org
Improved
che
c
k
of if only for
c
es are co
m
puted in do_pairs()
commit
|
commitdiff
|
tree
2017-12-05
Magnus Lundborg
SIMD
acceler
a
ted Urey-Bradley
commit
|
commitdiff
|
tree
2017-11-18
Magnus Lundborg
Added Magnus
L
undbor
g
as
c
o
n
trib
u
to
r
in the
m
anual
.
Added
Magnus Lundborg
as contributor in the manual.
commit
|
commitdiff
|
tree
2017-11-08
Magnus Lundb
o
rg
Update to
T
NG v 1
.
8
.
1
commit
|
commitdiff
|
tree
2017-10-13
Magnus L
u
nd
b
org
Do
n
ot inc
l
ude headers related
to O
b
serva
b
le
s
Hist
o
ry
commit
|
commitdiff
|
tree
2017-10-03
Mag
n
us Lundb
o
r
g
Write atom
m
a
sses an
d
partial ch
a
rges to TNG
commit
|
commitdiff
|
tree
2017-06-11
Magnus Lund
b
org
Up
d
a
t
e
d TNG to ve
r
sion 1
.
8
commit
|
commitdiff
|
tree
2015-12-05
Magnus Lundborg
W
r
ite
forces an
d
velocities to compre
s
sed TNG
.
commit
|
commitdiff
|
tree
2015-11-30
Magnus Lu
n
dborg
Fixed
typ
o
s in output
.
commit
|
commitdiff
|
tree
2015-11-25
Magnus
L
undborg
Us
e
local
variables instea
d
o
f
thos
e
in *ir
.
commit
|
commitdiff
|
tree
2015-06-24
M
agnus L
u
ndbo
r
g
Update header when appending
t
o TNG file
.
commit
|
commitdiff
|
tree
2015-06-12
Magnu
s
Lu
n
d
b
org
TN
G
version 1
.
7
.
6
commit
|
commitdiff
|
tree
2015-05-16
Magnus
L
u
ndborg
TNG version 1
.
7
.
5
commit
|
commitdiff
|
tree
2015-04-21
Magnus Lundbo
r
g
TNG
versi
o
n 1
.
7
.
3
commit
|
commitdiff
|
tree
2014-11-24
M
a
gnus
L
u
ndborg
When
w
r
iting
T
NG the inpu
t
must contain molecule dat
a
.
commit
|
commitdiff
|
tree
2014-09-02
Magnus
Lundborg
TNG Fi
x
for G
M
X
_DOUBLE buil
d
s
and where ZLI
B
is not
.
.
.
commit
|
commitdiff
|
tree
2014-09-02
Magnus Lund
b
o
r
g
Fix d
a
ta block lengt
h
w
h
en uncomp
r
essing T
N
G data
.
commit
|
commitdiff
|
tree
2014-09-01
M
a
g
n
us Lundborg
TNG: H
a
ndle large files on 32 bit
s
y
stems
.
commit
|
commitdiff
|
tree
2014-09-01
Magnus Lundborg
W
h
en writing TNG include file
cl
o
sing i
n
wallcyc
l
e
.
commit
|
commitdiff
|
tree
2014-08-21
M
agnus Lundborg
Fixed TNG memory al
i
gnment
prob
l
em an
d
reset pointe
r
s
.
commit
|
commitdiff
|
tree
2014-07-05
M
a
gn
u
s Lundborg
Fix bug causing read
i
ng next fr
a
me not to s
t
op
.
commit
|
commitdiff
|
tree
2014-07-05
M
a
gnus Lundborg
Fix tng_num_frame
_
sets_get() with no frame sets
.
commit
|
commitdiff
|
tree
2014-06-28
Magnus Lundb
o
rg
Upd
a
te TNG buil
d
system
commit
|
commitdiff
|
tree
2014-06-24
Magnus Lun
d
borg
Improv
e
d check to decide if
to add chain/residu
e
.
commit
|
commitdiff
|
tree
2014-06-19
Magnu
s
Lundborg
Bumped the
T
NG library to the latest
version
.
commit
|
commitdiff
|
tree
2014-05-31
Magnus L
u
ndborg
Fix bug wr
i
t
i
ng T
N
G out
p
ut fr
o
m
dump
.
commit
|
commitdiff
|
tree
2014-05-31
M
a
gnus Lundborg
B
u
g
fix in
the TNG
l
ibrary to imp
r
ove r
e
ading
.
commit
|
commitdiff
|
tree
2014-04-24
M
a
g
nus Lun
d
borg
More efficient TNG
se
l
ection group cre
a
tion
commit
|
commitdiff
|
tree
2014-04-16
M
a
g
nus
L
undbor
g
Fixed bug inverting compression precisi
o
n
.
commit
|
commitdiff
|
tree
2014-03-01
Magnus Lundbo
r
g
B
umped TNG
t
o
lat
e
s
t
version
.
commit
|
commitdiff
|
tree
2014-02-13
Magnus
L
undborg
O
n
e mor
e
bump of the
TN
G
version
.
commit
|
commitdiff
|
tree
2014-02-13
Magnus Lundborg
Removed option to use Op
e
n
M
P
with
t
he TNG li
b
rary
.
commit
|
commitdiff
|
tree
2014-02-12
Magnus Lun
d
borg
Enable TNG build
s
on
Windows by defaul
t
.
commit
|
commitdiff
|
tree
2014-02-12
M
agnus
Lundborg
Bumpe
d
TNG to latest versi
o
n
.
commit
|
commitdiff
|
tree
2014-02-11
Magnu
s
L
u
n
dborg
Added information about how to cite the
T
NG paper
.
commit
|
commitdiff
|
tree
2014-01-20
M
a
gnus Lundbor
g
Ad
d
TNG wr
i
ting and reading suppo
r
t
commit
|
commitdiff
|
tree
2013-10-29
M
ag
n
us
Lundborg
Fixe
d
m
e
m
ory
leak in
gmxdum
p
.
commit
|
commitdiff
|
tree
2013-09-02
M
a
gnus
L
undborg
S
et upper c
a
s
e
o
f
FFTW variable a
t
the right
p
l
a
ce
.
commit
|
commitdiff
|
tree
2013-04-29
Magnu
s
Lun
d
borg
F
i
xes "
F
u
n
cti
o
n
t
ype U-B
not
implemented in ip_pert
.
"
commit
|
commitdiff
|
tree