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Use gmx_mtop_t in selections, part 3
2016-10-14
Teemu Murtola
U
se gmx_mtop_t in se
l
e
ctions, part 3
commit
|
commitdiff
|
tree
2016-10-13
Tee
m
u
M
u
r
tola
G
etter for mapped pa
t
hs from KeyValueT
r
eeTr
a
n
s
form
commit
|
commitdiff
|
tree
2016-10-08
Be
r
k Hess
Add readConfAndTopol
o
gy
commit
|
commitdiff
|
tree
2016-10-03
Philip Loche
EW3DC
for non-neutral sys
t
ems
commit
|
commitdiff
|
tree
2016-09-29
Berk
Hess
U
s
e std::vector in t_s
t
a
te
commit
|
commitdiff
|
tree
2016-09-29
Berk Hess
Add flags
for optio
n
al
t
_
a
toms en
t
r
i
es
commit
|
commitdiff
|
tree
2016-09-20
Berk Hess
R
e
m
ov
e
s
tate duplication in serial runs
commit
|
commitdiff
|
tree
2016-09-20
D
av
i
d va
n
d
er Spo
e
l
Made corr
e
lation fu
n
c
t
io
n
routin
e
use st
d
::vec
t
or
commit
|
commitdiff
|
tree
2016-09-16
B
e
rk Hess
Made distance res
t
ra
i
nts work with threads an
d
DD
commit
|
commitdiff
|
tree
2016-09-15
Aleksei Iupino
v
M
o
v
e the PM
E
Ewald coeffic
i
ents
t
o the PME s
t
ructure
commit
|
commitdiff
|
tree
2016-09-13
Roland
S
c
h
u
lz
Tidy:
modernize-use-em
p
lace
commit
|
commitdiff
|
tree
2016-09-13
Berk He
s
s
Ch
a
nge ED a
n
d
s
wap
s
ta
t
e to pointers i
n
t_state
commit
|
commitdiff
|
tree
2016-09-11
V
ed
r
an Miletić
Pr
i
nt Ope
n
CL error string instead of error
c
ode
commit
|
commitdiff
|
tree
2016-09-10
Berk Hess
Remove c
o
nti
n
uation from
convert_tpr
commit
|
commitdiff
|
tree
2016-09-10
A
l
eksei Iupinov
Fix
PME data d
e
structor not being
cal
l
ed
commit
|
commitdiff
|
tree
2016-09-05
David van
der Spo
e
l
Merg
e
"Merge branch release
-
2016"
commit
|
commitdiff
|
tree
2016-08-27
Sz
i
lárd P
á
ll
Make
A
SAN/
T
SAN/MSAN
build types easie
r
to discover
commit
|
commitdiff
|
tree
2016-08-27
M
ark Abraham
S
top using g
m
x_fatal
i
n grompp
commit
|
commitdiff
|
tree
2016-08-27
Teemu Murto
l
a
Support KeyValueTree objects
i
n
r
efdata
commit
|
commitdiff
|
tree
2016-08-27
Berk Hess
Reduce ro
u
ndi
n
g
e
rro
r
s in SETTLE
commit
|
commitdiff
|
tree
2016-08-27
Ro
l
and
Schulz
Fix
b
uild with
G
M
X_USE_TNG=
o
ff
commit
|
commitdiff
|
tree
2016-07-31
David van
der
S
p
oel
Mer
g
e "Mer
g
e bran
c
h release-5-1 int
o
release-2016"
.
.
.
commit
|
commitdiff
|
tree
2016-07-08
V
edran Milet
i
ć
Print working dir bef
o
re
command lin
e
commit
|
commitdiff
|
tree
2016-07-08
Da
v
id
van der Spoel
Merge "Merg
e
bra
n
ch
r
elease-5
-
1
i
nto release-2016"
.
.
.
commit
|
commitdiff
|
tree
2016-07-08
S
zilárd Páll
User guide clarif
i
c
a
tions
commit
|
commitdiff
|
tree
2016-07-07
Ber
k
Hess
Relax pull PBC check
commit
|
commitdiff
|
tree
2016-07-03
Berk Hess
Add grompp check for pull gr
o
up
commit
|
commitdiff
|
tree
2016-06-26
B
e
r
k
Hess
Fix vsite bug w
i
th MPI+
O
penMP
commit
|
commitdiff
|
tree
2016-06-21
Berk Hess
Fix bug w
i
t
h f
b
posres+M
P
I+OpenMP
commit
|
commitdiff
|
tree
2016-05-30
B
e
rk Hess
Add
grompp check for unbound
a
t
oms
commit
|
commitdiff
|
tree
2016-05-08
Mark Abraham
Fix co
n
stants, units an
d
convers
i
on factor
s
commit
|
commitdiff
|
tree
2015-12-09
Teemu Murtola
Split txtdump
.
*
, part 1
commit
|
commitdiff
|
tree
2015-12-05
Magnus Lundborg
W
r
it
e
f
o
rces and
ve
l
o
cities to compress
e
d TNG
.
commit
|
commitdiff
|
tree
2015-11-22
D
a
vid va
n
d
er Spoel
Cl
e
anups in legacyheader/
t
y
p
es
/
commre
c
.
h
commit
|
commitdiff
|
tree
2015-11-20
Mark Abraham
Spl
i
t wal
l
cycle
interface
commit
|
commitdiff
|
tree
2015-11-14
B
e
rk He
s
s
O
p
t
i
mized th
e
b
onded th
r
ead
force reduction
commit
|
commitdiff
|
tree
2015-11-12
David
v
an de
r
Spoel
Moved copy
r
ite
.
* to fi
l
eio
f
rom g
m
xlib and legacy
h
e
a
ders
.
commit
|
commitdiff
|
tree
2015-10-18
David van der Spoel
Mov
e
d pbc/cut
-
o
f
f
r
e
l
a
t
ed
utilitie
s
from t
y
pe
d
efs
t
o
.
.
.
commit
|
commitdiff
|
tree
2015-10-15
Berk Hess
Fixe
d
n
b
nxn
_
4
x
N performan
c
e regression
commit
|
commitdiff
|
tree
2015-10-07
Berk Hess
F
ix bugs with intermol int
e
ractio
n
s and DD
commit
|
commitdiff
|
tree
2015-10-02
David van der
S
poel
Removed simple
.
h from nb_ker
n
el_a
v
x_256_XX
commit
|
commitdiff
|
tree
2015-10-01
Teemu Murtola
E
nab
l
e
t
ime unit and se
l
ect
i
o
n
s in ICommandLineOpt
i
o
nsModule
commit
|
commitdiff
|
tree
2015-09-29
M
a
r
k Abra
h
am
Clean up of ta
b
les
c
ode
commit
|
commitdiff
|
tree
2015-09-29
Mark Abraham
Mov
e
tables
.
c to new modul
e
and C++
commit
|
commitdiff
|
tree
2015-09-22
Dav
i
d van der S
p
oe
l
Removed fo
u
r includes from legacyheaders/typedefs
.
h
commit
|
commitdiff
|
tree
2015-07-29
E
r
ik Lind
a
hl
Update
n
aming standards t
o
avoid hungaria
n
notation
.
.
.
commit
|
commitdiff
|
tree
2014-09-22
Ma
r
k A
b
r
a
h
am
Mor
e
quotes
commit
|
commitdiff
|
tree
2014-09-22
Erik Lindahl
More qu
o
tes
commit
|
commitdiff
|
tree
2014-09-19
Teemu
M
urtola
Add
s
upport f
o
r cumulative hist
o
grams
commit
|
commitdiff
|
tree
2014-06-13
B
e
r
k He
s
s
Ma
d
e shells
w
ork wi
t
h the
Verlet sc
h
eme
commit
|
commitdiff
|
tree
2014-06-12
Be
r
k Hess
Made
g
mxcheck -rmsd work again with
f
orces
commit
|
commitdiff
|
tree
2014-06-12
Erik Lindahl
M
ake sure genrestr uses the dis
r
e
_up2 parame
t
er
commit
|
commitdiff
|
tree
2014-06-12
E
rik
L
indahl
Removed undocumented
-map and -mdata options from
g
_sham
.
commit
|
commitdiff
|
tree
2014-06-12
E
ri
k
Linda
h
l
Always write output fr
o
m gen
i
on
commit
|
commitdiff
|
tree
2014-06-11
Berk He
s
s
Made repl_ex
t
i
me
step more r
e
adable
commit
|
commitdiff
|
tree
2014-06-07
Teemu M
u
rtola
Imp
r
ove (Sel
e
ction|
F
ileName)OptionMan
a
ger
handling
commit
|
commitdiff
|
tree
2014-06-07
Teemu M
u
rto
l
a
Rep
l
ace all co
m
mand line parsing with Options
commit
|
commitdiff
|
tree
2014-06-07
Teemu Mu
r
to
l
a
Move
re
s
i
duetype
h
a
nd
l
ing to its own
file
.
commit
|
commitdiff
|
tree
2014-06-07
Teemu Mur
t
ola
R
e
mov
e
suppo
r
t
f
or "old"
i
ndex fi
l
e
f
ormat
commit
|
commitdiff
|
tree
2014-05-31
M
agnus Lundbor
g
Bug fix in the
T
N
G library to imp
r
ove
r
eadi
n
g
.
commit
|
commitdiff
|
tree
2014-05-18
Teemu Murtola
Move
3
dview
.
* to prog
r
a
ms/vie
w
/
commit
|
commitdiff
|
tree
2014-03-17
Teemu Murto
l
a
Update manual analysis
secti
o
n
commit
|
commitdiff
|
tree
2014-02-21
Ni
n
a Fischer
Add
e
d new amber99s
b
-ildn-bsc
0
fo
r
ce field
.
commit
|
commitdiff
|
tree
2014-01-19
Mark
A
braham
Clean up a
f
ter gmxcp
p
commit
|
commitdiff
|
tree