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Created paddedvector.h
2016-11-16
Mar
k
Abrah
a
m
Cr
e
ate
d
paddedve
c
tor
.
h
commit
|
commitdiff
|
tree
2016-10-24
T
eemu
Murtola
E
l
ectric field mdp parsing using options
commit
|
commitdiff
|
tree
2016-10-24
T
e
emu Mur
t
ola
Support for default values from Options to
K
eyValueTree
commit
|
commitdiff
|
tree
2016-10-14
Berk Hess
Ap
p
ly Berendse
n
P-couple
at nstp
c
ouple s
t
eps
commit
|
commitdiff
|
tree
2016-10-14
Teemu Mu
r
tola
Use g
m
x_mtop_t
in selecti
o
ns, part 3
commit
|
commitdiff
|
tree
2016-10-13
Teemu
M
urtola
Get
t
er f
o
r ma
p
ped
paths from KeyValueT
r
eeTransform
commit
|
commitdiff
|
tree
2016-10-08
Berk Hess
Add readCon
f
AndTop
o
l
o
gy
commit
|
commitdiff
|
tree
2016-10-03
Philip Loche
EW
3
D
C fo
r
n
o
n-neutral systems
commit
|
commitdiff
|
tree
2016-09-29
Berk Hess
Use std::vector i
n
t_state
commit
|
commitdiff
|
tree
2016-09-29
Ber
k
Hes
s
Add flags for
optional t_atoms
e
ntrie
s
commit
|
commitdiff
|
tree
2016-09-20
B
erk Hess
Remove
s
tate dup
l
ication in seria
l
runs
commit
|
commitdiff
|
tree
2016-09-20
Davi
d
van d
e
r Spo
e
l
Mad
e
correlation function routine
u
se s
t
d::vector
commit
|
commitdiff
|
tree
2016-09-16
Berk He
s
s
Made d
i
stance restraints w
o
rk with thread
s
a
nd D
D
commit
|
commitdiff
|
tree
2016-09-15
Aleks
e
i
Iupi
n
ov
M
o
ve
t
h
e
PME Ewald coef
f
i
cients to
t
he PME
structu
r
e
commit
|
commitdiff
|
tree
2016-09-13
Roland
Schulz
T
idy
:
moderni
z
e
-
use-e
m
place
commit
|
commitdiff
|
tree
2016-09-13
Be
r
k Hess
Change ED and swapstate
t
o pointers in
t
_
st
a
te
commit
|
commitdiff
|
tree
2016-09-11
V
edran Miletić
Print
O
penCL error
s
tr
i
ng
i
nstead of error code
commit
|
commitdiff
|
tree
2016-09-10
Berk H
e
ss
R
e
move c
o
n
tin
u
ation
from convert_tpr
commit
|
commitdiff
|
tree
2016-09-10
Aleks
e
i
Iupinov
Fix PM
E
dat
a
dest
r
uctor not being
called
commit
|
commitdiff
|
tree
2016-09-05
Dav
i
d van der
S
poel
Mer
g
e
"M
e
rge branch release-2016"
commit
|
commitdiff
|
tree
2016-08-27
Szilárd
P
áll
Mak
e
ASAN/TSAN/MSAN
b
uild
t
ypes e
a
sier
to d
i
s
c
o
ver
commit
|
commitdiff
|
tree
2016-08-27
Mark Abr
a
ham
Stop
u
s
ing gm
x
_fatal
i
n
grompp
commit
|
commitdiff
|
tree
2016-08-27
Teemu Murtola
S
u
pport
K
ey
V
alueTree
o
bjects in refdata
commit
|
commitdiff
|
tree
2016-08-27
Berk Hess
Red
u
c
e
rounding erro
r
s
in SETTLE
commit
|
commitdiff
|
tree
2016-08-27
Roland Schul
z
Fix bu
i
l
d with GMX_U
S
E_TNG=off
commit
|
commitdiff
|
tree
2016-07-31
D
avid van d
e
r Spoel
M
erge "Merge branch
r
ele
a
se-5-1 into release
-
201
6
"
.
.
.
commit
|
commitdiff
|
tree
2016-07-08
Vedran
M
iletić
Print working d
i
r
b
efore command
line
commit
|
commitdiff
|
tree
2016-07-08
David van der S
p
oel
Merge "Merge b
r
a
nc
h
release-
5
-1 into
r
elease-2016"
.
.
.
commit
|
commitdiff
|
tree
2016-07-08
Szilárd P
á
ll
Us
e
r
g
u
ide
cl
a
ri
f
ications
commit
|
commitdiff
|
tree
2016-07-07
Berk Hess
R
ela
x
pull PBC
check
commit
|
commitdiff
|
tree
2016-07-03
Berk Hess
Add gr
o
mpp check for pull group
commit
|
commitdiff
|
tree
2016-06-26
B
e
rk
H
ess
Fix vsite
b
ug
w
ith
M
P
I+OpenMP
commit
|
commitdiff
|
tree
2016-06-21
Berk Hes
s
Fix bug wi
t
h fb
p
o
sres+MPI
+
OpenMP
commit
|
commitdiff
|
tree
2016-05-30
B
e
rk Hess
Add grompp check for unbo
u
n
d atoms
commit
|
commitdiff
|
tree
2016-05-08
Mar
k
Abraham
Fix
consta
n
ts
,
u
n
its
and
conversion factors
commit
|
commitdiff
|
tree
2015-12-09
Teemu Murtola
Split txtd
u
mp
.
*, p
a
rt 1
commit
|
commitdiff
|
tree
2015-12-05
Magnus Lundborg
W
rite forces and veloci
t
ies to co
m
pressed TN
G
.
commit
|
commitdiff
|
tree
2015-11-22
Dav
i
d van der Spoe
l
C
l
ean
u
ps in legacyhea
d
er/t
y
p
es/commrec
.
h
commit
|
commitdiff
|
tree
2015-11-20
M
ark Abrah
a
m
S
plit
w
allcy
c
le inter
f
a
c
e
commit
|
commitdiff
|
tree
2015-11-14
Berk Hess
Optimized the bond
e
d thread for
c
e reduct
i
on
commit
|
commitdiff
|
tree
2015-11-12
David
v
an der
S
poe
l
Mov
e
d
cop
y
rite
.
* to
f
i
l
eio from
gmxlib a
n
d lega
c
y
headers
.
commit
|
commitdiff
|
tree
2015-10-18
David van
d
e
r
Spoel
Moved pbc/cut-of
f
related utilities fro
m
ty
p
edefs to
.
.
.
commit
|
commitdiff
|
tree
2015-10-15
B
e
rk Hess
Fix
e
d nb
n
xn_4xN performan
c
e
r
egressio
n
commit
|
commitdiff
|
tree
2015-10-07
B
e
rk
H
ess
Fix b
u
gs with
intermol
i
n
teractio
n
s and
D
D
commit
|
commitdiff
|
tree
2015-10-02
D
avid van der Spoel
Re
m
oved simple
.
h fr
o
m
nb_kerne
l
_a
v
x_256_XX
commit
|
commitdiff
|
tree
2015-10-01
Tee
m
u Murt
o
la
Enab
l
e time unit and sel
e
c
tion
s
in ICommandLin
e
O
p
t
i
onsModu
l
e
commit
|
commitdiff
|
tree
2015-09-29
Mark Abraham
C
l
e
a
n up of tabl
e
s
c
ode
commit
|
commitdiff
|
tree
2015-09-29
Mar
k
A
braha
m
M
o
ve tables
.
c to new module an
d
C
++
commit
|
commitdiff
|
tree
2015-09-22
D
a
vid
van d
e
r
S
poel
Removed four includes from legacyheade
r
s/typedefs
.
h
commit
|
commitdiff
|
tree
2015-07-29
Erik Lind
a
hl
U
p
d
ate namin
g
stan
d
ards t
o
avoid h
u
ngarian notation
.
.
.
commit
|
commitdiff
|
tree
2014-09-22
Mark Abrah
a
m
M
ore quotes
commit
|
commitdiff
|
tree
2014-09-22
E
r
ik Lindahl
More quotes
commit
|
commitdiff
|
tree
2014-09-19
Teem
u
Murtola
A
d
d
s
u
pport for cumula
t
iv
e
histograms
commit
|
commitdiff
|
tree
2014-06-13
Berk Hess
Made
s
hells work with the Verlet
s
c
heme
commit
|
commitdiff
|
tree
2014-06-12
Berk Hess
M
a
de gmxchec
k
-
r
msd wo
r
k again
w
ith forces
commit
|
commitdiff
|
tree
2014-06-12
Erik
L
in
d
ah
l
Make s
u
re
g
enrestr uses the disre_u
p
2
p
a
rameter
commit
|
commitdiff
|
tree
2014-06-12
Erik Lindah
l
Remov
e
d undo
c
u
men
t
e
d
-map and -
m
data
o
ptions from
g
_s
h
am
.
commit
|
commitdiff
|
tree
2014-06-12
Erik
L
indahl
Al
w
ays writ
e
outpu
t
from genion
commit
|
commitdiff
|
tree
2014-06-11
Berk Hess
M
ade re
p
l
_ex tim
e
ste
p
more rea
d
a
bl
e
commit
|
commitdiff
|
tree
2014-06-07
Teemu Murtola
I
mprove (Selectio
n
|
F
i
l
e
N
ame)OptionMan
a
ger handling
commit
|
commitdiff
|
tree
2014-06-07
Teemu Murto
l
a
Repl
a
c
e
a
ll comm
a
nd line p
a
rsing
w
i
t
h Options
commit
|
commitdiff
|
tree
2014-06-07
Teemu Murtola
Move r
e
siduetype handl
i
ng to i
t
s own
fi
l
e
.
commit
|
commitdiff
|
tree
2014-06-07
Teemu Mu
r
tola
R
e
m
o
ve
suppor
t
for
"
old" index fi
l
e
form
a
t
commit
|
commitdiff
|
tree
2014-05-31
Magnus Lundborg
B
ug fix in the T
N
G lib
r
ary to improve reading
.
commit
|
commitdiff
|
tree
2014-05-18
Teemu Murtola
Move
3
dview
.
* to programs/
v
iew/
commit
|
commitdiff
|
tree
2014-03-17
Teemu Murtola
Update manual analysis
s
ecti
o
n
commit
|
commitdiff
|
tree
2014-02-21
Nina Fi
s
cher
A
d
ded new
a
mbe
r
99sb-ildn-bsc0 force f
i
e
l
d
.
commit
|
commitdiff
|
tree
2014-01-19
Mark Abraham
Clean up after
gmxcpp
commit
|
commitdiff
|
tree