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Renamed listed-forces to listed_forces
2019-02-02
Roland Schulz
Renamed lis
t
ed-forces t
o
li
s
ted_forc
e
s
commit
|
commitdiff
|
tree
2019-01-26
David van der Spoel
Fixed
s
o
me
typos in comment
s
.
commit
|
commitdiff
|
tree
2019-01-23
Paul Bauer
Move
QMMM charge
s
ett
i
ng to gr
o
m
pp
commit
|
commitdiff
|
tree
2019-01-21
Mark Abraham
C
lean up initiali
z
e_lambdas
commit
|
commitdiff
|
tree
2019-01-21
Kevin Bo
y
d
Con
v
ert gmx_updat
e
_t to C
+
+
commit
|
commitdiff
|
tree
2019-01-17
Dav
i
d van
der Sp
o
el
All
o
w multiple coordinat
e
sets
in li
s
ted_forces test
.
commit
|
commitdiff
|
tree
2019-01-17
David va
n
der Spoel
Moved
o
ne
r
e
g
ressi
o
ntest to core gromacs
.
commit
|
commitdiff
|
tree
2019-01-13
Mark A
b
raham
Impr
o
ve
use of
gmxpreproces
s
headers
commit
|
commitdiff
|
tree
2018-12-31
Kevin B
o
yd
Fre
e
m
o
re
m
emory in constraints
cleanup
commit
|
commitdiff
|
tree
2018-12-30
David
van der Spoel
Move
d
i
npu
t
files for tests to simulation d
a
tabase
.
commit
|
commitdiff
|
tree
2018-12-28
Kevin Boyd
Change t_extmass
p
oint
e
rs to std::vector
commit
|
commitdiff
|
tree
2018-12-28
Kevin B
o
yd
C
onvert
gmx_stoch
d
_t to C++
commit
|
commitdiff
|
tree
2018-12-27
Szilárd Páll
U
se std::swap in LINCS
commit
|
commitdiff
|
tree
2018-12-27
Ber
k
Hess
Use AtomPair fo
r
LIN
C
S indexi
n
g
commit
|
commitdiff
|
tree
2018-12-27
Artem Zhmurov
The tests for LINCS and SHAKE constraint
s
.
commit
|
commitdiff
|
tree
2018-12-27
B
erk H
e
ss
Use array
r
ef in LI
N
CS
commit
|
commitdiff
|
tree
2018-12-27
Kevin
B
oyd
U
se std::v
e
ctor fo
r
trott
e
r_seq
commit
|
commitdiff
|
tree
2018-12-27
Kev
i
n Boyd
Make all thread
-
mpi threa
d
s relea
s
e
c
r
s
t
ructure
commit
|
commitdiff
|
tree
2018-12-26
Kevin B
o
yd
Fix
smal
l
leaks in do_md cleanup
commit
|
commitdiff
|
tree
2018-12-22
Da
v
id van der Spoel
Revert "Removed
t
_
topology from gmx msd"
commit
|
commitdiff
|
tree
2018-12-05
Dav
i
d
van de
r
Spoel
Added new testing code for normal mo
d
e anal
y
sis
.
commit
|
commitdiff
|
tree
2018-12-04
Da
v
id van der
S
poel
Small update
t
o
m
dr
u
n tests
.
commit
|
commitdiff
|
tree
2018-12-04
D
a
vid van d
e
r
Spoel
Rem
o
ved gmx
morph
commit
|
commitdiff
|
tree
2018-12-04
Dav
i
d van
d
er Spoel
Remo
v
ed gmx
dy
n
dom
commit
|
commitdiff
|
tree
2018-12-04
D
a
vid van der
S
poel
Remove
d
gmx anadock
commit
|
commitdiff
|
tree
2018-11-21
David van der Spo
e
l
Merge branch 'release-2019'
commit
|
commitdiff
|
tree
2018-11-19
Mark
Abraham
Fix ineff
i
cient sh
e
ll minimiz
a
t
ion
commit
|
commitdiff
|
tree
2018-11-18
Dav
i
d
van der
S
p
oel
Add
e
d cita
t
ion
fo
r
ne
w
analys
i
s f
u
nctionality
.
commit
|
commitdiff
|
tree
2018-11-08
Paul Bau
e
r
Actuall
y
fix gmx he
l
ix
s
egmentation f
a
ult
commit
|
commitdiff
|
tree
2018-10-15
Mark Abra
h
am
Improve robus
t
n
e
ss of end-to-end testin
g
commit
|
commitdiff
|
tree
2018-06-22
Mark A
b
rah
a
m
U
pdate
energy and trajectory frame types
commit
|
commitdiff
|
tree
2018-06-12
Mark Abraham
Prepare for GROMAC
S
2
019
r
elease note
s
commit
|
commitdiff
|
tree
2018-06-12
D
a
vid van de
r
Spoel
Let gmx
nm
e
ig print thermochemistry
.
commit
|
commitdiff
|
tree
2018-03-16
Dav
i
d va
n
der
S
poel
Split of
f
en
t
ropy calc
u
lation to separ
a
te
f
il
e
.
commit
|
commitdiff
|
tree
2018-01-04
Erik
L
i
ndahl
Improve
f
rame t
i
m
e/step handling
i
n trjc
o
nv
commit
|
commitdiff
|
tree
2018-01-03
Erik
L
indahl
Fix
t
rjc
o
nv for tdum
p
<
frame timestep
commit
|
commitdiff
|
tree
2018-01-01
Erik Lindahl
Fix gmx density
for non-mass
calculat
i
ons
commit
|
commitdiff
|
tree
2017-12-28
Da
v
id van der S
p
oel
F
i
x
e
s
and updates for
xplor2
g
ml
.
p
l and atom_n
o
m
.
tbl
commit
|
commitdiff
|
tree
2017-10-30
David van der Spoel
Fixed m
d
p output from electric field code
.
commit
|
commitdiff
|
tree
2017-10-27
Alekse
i
I
upinov
Re
m
ove unu
s
ed PME grid dump debug fu
n
c
tions
commit
|
commitdiff
|
tree
2017-10-17
D
a
vid van d
e
r Spoe
l
Fixed
m
i
s
sing en
t
ries in nrnb arr
a
y
s
.
commit
|
commitdiff
|
tree
2017-09-04
T
eemu Mur
t
ola
Introd
u
ce
self-pair
s
se
a
rch
in
n
bsearch
commit
|
commitdiff
|
tree
2017-09-04
T
e
e
m
u
Murtola
Refactor
a
nalysis nbsearch tests
commit
|
commitdiff
|
tree
2017-08-09
R
olan
d
Schulz
U
se table Ewa
l
d for Sk
y
lake
commit
|
commitdiff
|
tree
2017-08-03
David van der S
p
oe
l
Fixed bug i
n
gmx disres inde
x
ing arrays
.
commit
|
commitdiff
|
tree
2017-08-02
Ber
k
Hess
Make l
o
o
p v
a
riabl
e
s in
orires
.
cpp
l
oca
l
commit
|
commitdiff
|
tree
2017-08-02
Berk Hess
A
d
d check for nr of
o
rientation restrain
t
s
commit
|
commitdiff
|
tree
2017-07-19
David va
n
der S
p
oe
l
F
i
xed test-order dependency in
g
mxpr
e
process tes
t
s
.
commit
|
commitdiff
|
tree
2017-07-19
David v
a
n
der Spoel
Fix non-rep
r
oducability of clusts
i
z
e
tests
.
commit
|
commitdiff
|
tree
2017-04-29
Carsten Kutzner
Minor
h
eader file cleanup in ED, IMD and CompEL modules
commit
|
commitdiff
|
tree
2017-04-22
Mark Abraham
Clean u
p
memory usage with oenv an
d
xvg writing
commit
|
commitdiff
|
tree
2017-03-13
Teemu
M
urtola
Improve
o
p
tion sup
p
ort &
tests for key-v
a
lue trees
commit
|
commitdiff
|
tree
2017-03-13
Teemu M
u
rtola
Re
m
ove manual ali
g
nment
f
rom InMemor
y
Serializer
commit
|
commitdiff
|
tree
2017-03-12
Teemu Murtola
Consistent TextWriter t
r
a
il
i
n
g
w
h
it
e
space ha
n
dling
commit
|
commitdiff
|
tree
2017-03-12
Da
v
id van der Spoel
Adde
d
tes
t
s
f
or
g
m
x clustsize
.
commit
|
commitdiff
|
tree
2017-03-04
Vedr
a
n M
i
letić
D
o
cum
e
n
t
tha
t
we now support AMD GCN on Mesa/L
L
VM
commit
|
commitdiff
|
tree
2017-02-28
Berk Hess
Add l
o
ad balance
fraction to DLB print
commit
|
commitdiff
|
tree
2017-02-28
Teemu Mu
r
tola
More doc
u
mentation fo
r
key-
v
alu
e
t
r
e
es
commit
|
commitdiff
|
tree
2017-02-27
David van der
Spoel
Fi
x
es bug i
n
gmx solvate with -shell that yie
l
ded
0
.
.
.
commit
|
commitdiff
|
tree
2017-02-09
Aleksei Iu
p
i
n
ov
A
d
d initializ
a
tion to dvdlambd
a
in bonded force
s
tes
t
s
commit
|
commitdiff
|
tree
2017-02-08
Mark A
b
ra
h
a
m
R
e
m
ove docs for
unimplemented
tr
j
conv -clustercenter
commit
|
commitdiff
|
tree
2017-02-02
M
a
r
k Abraham
Clarify
u
se
of tau-p an
d
pcoup
l
type
commit
|
commitdiff
|
tree
2017-01-30
Mark
A
braha
m
Don't print invalid per
f
ormance data
commit
|
commitdiff
|
tree
2016-12-14
Mark Abraham
F
ix misl
e
ading parallelization
d
o
cs for gmx wham
commit
|
commitdiff
|
tree
2016-11-21
Aleksei I
u
pinov
M
ove hardcoded PME gr
i
d indexing constants in
t
o hea
d
er
commit
|
commitdiff
|
tree
2016-11-18
Dav
i
d van der Spoel
Added first tests of bonded force funct
i
ons
.
commit
|
commitdiff
|
tree
2016-11-16
Mark Ab
r
aham
Enhanced
A
rrayRef
commit
|
commitdiff
|
tree
2016-11-16
Mark Abraham
Create
d
padde
d
vector
.
h
commit
|
commitdiff
|
tree
2016-10-24
Teemu M
u
rtola
Electric field md
p
par
s
ing using optio
n
s
commit
|
commitdiff
|
tree
2016-10-24
Teemu Mur
t
ola
Sup
p
ort f
o
r defau
l
t values from
Options to KeyValueT
r
ee
commit
|
commitdiff
|
tree
2016-10-14
Berk Hess
Apply Be
r
e
ndsen P
-
coupl
e
at nstpcouple steps
commit
|
commitdiff
|
tree
2016-10-14
Teemu Mur
t
ola
Use gmx_
m
top_t in
s
e
l
ection
s
, part 3
commit
|
commitdiff
|
tree
2016-10-13
Teemu Murtola
Getter for mapped
p
a
ths from KeyValueTreeTran
s
f
o
rm
commit
|
commitdiff
|
tree
2016-10-08
Berk Hess
Add readC
o
n
f
AndTo
p
ology
commit
|
commitdiff
|
tree
2016-10-03
Philip
L
oche
E
W
3
D
C for
n
on-neu
t
ral
systems
commit
|
commitdiff
|
tree
2016-10-01
Berk Hess
Fix inputrec
i
nit
i
alization in 4 too
l
s
commit
|
commitdiff
|
tree
2016-09-29
B
erk Hess
U
s
e std::
v
e
c
tor
in t_state
commit
|
commitdiff
|
tree
2016-09-29
Berk Hess
Add
f
lags for opti
o
nal
t
_atoms e
n
tries
commit
|
commitdiff
|
tree
2016-09-20
B
erk
H
ess
Remove
s
ta
t
e duplicati
o
n
in s
e
rial runs
commit
|
commitdiff
|
tree
2016-09-20
David van der
S
p
oel
Made correlati
o
n function
r
outi
n
e
u
se s
t
d
:
:
vec
t
o
r
commit
|
commitdiff
|
tree
2016-09-16
B
erk Hess
Made dis
t
an
c
e r
e
s
t
raints work with threa
d
s and
D
D
commit
|
commitdiff
|
tree
2016-09-15
Al
e
ksei Iu
p
inov
M
o
ve t
h
e PME Ewald coefficien
t
s t
o
the PME st
r
u
c
ture
commit
|
commitdiff
|
tree
2016-09-13
R
oland Schulz
Ti
d
y:
m
odernize-
u
se-empl
a
ce
commit
|
commitdiff
|
tree
2016-09-13
B
er
k
H
e
ss
Chang
e
ED and sw
a
pstate to p
o
inters in t_s
t
ate
commit
|
commitdiff
|
tree
2016-09-11
Ve
d
ra
n
Mil
e
t
i
ć
Pri
n
t OpenCL
e
r
r
or
s
tring in
s
t
ead o
f
error code
commit
|
commitdiff
|
tree
2016-09-10
Berk Hess
R
emove
co
n
tinuation from convert_tpr
commit
|
commitdiff
|
tree
2016-09-10
Ale
k
sei
Iupinov
F
ix PME data destr
u
ctor not being
called
commit
|
commitdiff
|
tree
2016-09-05
David
van
der Spoel
Merge "Merge
b
ran
c
h release-201
6
"
commit
|
commitdiff
|
tree
2016-08-27
Szilárd
P
áll
Make ASAN/TSAN/
M
SAN
b
uild types easi
e
r to discover
commit
|
commitdiff
|
tree
2016-08-27
Mark Abraham
Stop using
gmx_f
a
tal in grompp
commit
|
commitdiff
|
tree
2016-08-27
Teemu Murtol
a
S
upport KeyValueTree objects
i
n ref
d
a
ta
commit
|
commitdiff
|
tree
2016-08-27
Berk Hess
Reduce rounding
e
rr
o
r
s
i
n
SET
T
LE
commit
|
commitdiff
|
tree
2016-08-27
Roland
S
ch
u
lz
F
i
x
b
u
ild
w
ith GMX_USE_TNG=off
commit
|
commitdiff
|
tree
2016-08-24
David
van der
S
poel
Added docum
e
ntation
for shell potentia
l
s
.
commit
|
commitdiff
|
tree
2016-07-31
D
avid van der Spoel
Me
r
ge "Merge
b
ranch rele
a
se-5-1 into release-2016
"
.
.
.
commit
|
commitdiff
|
tree
2016-07-08
Vedr
a
n Miletić
Print w
o
rking dir before command line
commit
|
commitdiff
|
tree
2016-07-08
Da
v
i
d
van der Spoel
Merge "Merge bran
c
h release
-
5-1 into
rele
a
se-2016"
.
.
.
commit
|
commitdiff
|
tree
2016-07-08
S
zilárd Páll
User guide clari
f
ications
commit
|
commitdiff
|
tree
2016-07-07
Be
r
k Hess
R
e
la
x
pull PBC
check
commit
|
commitdiff
|
tree
2016-07-03
Berk Hess
Add gromp
p
check for
p
u
l
l
group
commit
|
commitdiff
|
tree
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