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Further increase of tolerance for angles.
2019-02-08
David van der Spoel
Further increase
of to
l
erance for
a
n
g
les
.
commit
|
commitdiff
|
tree
2019-02-08
David va
n
der Spoel
Increased
t
olerance for angle func
t
ions
.
commit
|
commitdiff
|
tree
2019-02-08
Roland Schulz
Fix
s
ign
wa
r
ning
commit
|
commitdiff
|
tree
2019-02-08
D
a
vid va
n
der Spoel
Tests for listed fo
r
ce potentials
.
commit
|
commitdiff
|
tree
2019-02-04
Mark Abraham
Remove SIMD support from gr
o
up scheme
commit
|
commitdiff
|
tree
2019-02-04
Paul
B
auer
Fix
s
egmentati
o
n fault in mini
m
i
z
e
commit
|
commitdiff
|
tree
2019-02-02
Rolan
d
Schulz
R
e
n
amed listed-force
s
to list
e
d_fo
r
ces
commit
|
commitdiff
|
tree
2019-01-26
Dav
i
d v
a
n der Spoel
F
i
xed some typ
o
s
i
n
comments
.
commit
|
commitdiff
|
tree
2019-01-23
P
aul Bauer
M
ove Q
M
MM ch
a
rge
setting to
g
rompp
commit
|
commitdiff
|
tree
2019-01-21
Mark Abraham
Clean up
initialize_la
m
bdas
commit
|
commitdiff
|
tree
2019-01-21
Kevin Boyd
Convert
g
m
x
_u
p
date_t to C
+
+
commit
|
commitdiff
|
tree
2019-01-17
David van der
S
poel
A
llow mu
l
t
i
ple coordinate sets in
listed_forces test
.
commit
|
commitdiff
|
tree
2019-01-17
D
avid van der Spoe
l
Moved one reg
r
essiontest to core gro
m
acs
.
commit
|
commitdiff
|
tree
2019-01-13
Mark
A
braham
Impro
v
e
use of gmxpreprocess headers
commit
|
commitdiff
|
tree
2018-12-31
Kevin Boy
d
Fre
e
more
mem
o
ry in con
s
tra
i
nts
c
le
a
nu
p
commit
|
commitdiff
|
tree
2018-12-30
David van der Spoel
Moved in
p
ut files for tests
t
o
simu
l
at
i
o
n
datab
a
se
.
commit
|
commitdiff
|
tree
2018-12-28
K
e
vin Boy
d
Change
t_e
x
tmass poin
t
er
s
to std::vect
o
r
commit
|
commitdiff
|
tree
2018-12-28
Kevin Boyd
C
onvert gmx_stochd_t to C++
commit
|
commitdiff
|
tree
2018-12-27
Szilárd Pá
l
l
Use st
d
::sw
a
p in LINCS
commit
|
commitdiff
|
tree
2018-12-27
Berk He
s
s
U
s
e AtomPair for L
I
NCS
i
ndexin
g
commit
|
commitdiff
|
tree
2018-12-27
Artem Zhmurov
The tests for LINCS and SHAKE constraints
.
commit
|
commitdiff
|
tree
2018-12-27
B
e
rk
He
s
s
Use array
r
ef in
L
INCS
commit
|
commitdiff
|
tree
2018-12-27
Kevin Boyd
Use
s
td
:
:ve
c
tor
f
or tr
o
tter_seq
commit
|
commitdiff
|
tree
2018-12-27
Kevin Boyd
M
a
ke all thread-mpi thre
a
ds
rel
e
ase
cr structure
commit
|
commitdiff
|
tree
2018-12-26
Kevin Boyd
Fix sma
l
l
l
e
aks in
d
o_m
d
clea
n
up
commit
|
commitdiff
|
tree
2018-12-22
David van
der Spoel
Rever
t
"Removed t_
t
opology f
r
o
m
gmx msd"
commit
|
commitdiff
|
tree
2018-12-05
David v
a
n
de
r
Spoel
Added
new testing cod
e
for normal mo
d
e analysi
s
.
commit
|
commitdiff
|
tree
2018-12-04
Da
v
i
d
van d
e
r
S
poel
Sm
a
l
l
update to mdrun t
e
st
s
.
commit
|
commitdiff
|
tree
2018-12-04
David van
d
er Spoe
l
R
e
m
o
v
e
d
gmx
morph
commit
|
commitdiff
|
tree
2018-12-04
Da
v
id van der Spoel
Removed gm
x
dyndom
commit
|
commitdiff
|
tree
2018-12-04
Davi
d
van der
S
poel
Removed gmx
anadock
commit
|
commitdiff
|
tree
2018-11-21
David van der Spoel
Merge bran
c
h
'r
e
lease-2019'
commit
|
commitdiff
|
tree
2018-11-19
M
a
rk Abraham
Fix inefficient shell minimizatio
n
commit
|
commitdiff
|
tree
2018-11-18
D
avid v
a
n
der Sp
o
el
Ad
d
ed
citation f
o
r
new
a
nalysis functionality
.
commit
|
commitdiff
|
tree
2018-11-08
Paul Bauer
Actually fi
x
gmx h
e
li
x
s
e
g
mentation
f
ault
commit
|
commitdiff
|
tree
2018-10-15
Ma
r
k
Abraham
Improve
r
obustne
s
s of
end-to-
e
nd testing
commit
|
commitdiff
|
tree
2018-06-22
Mark Abr
a
ha
m
Update energy
a
nd trajec
t
o
ry frame
types
commit
|
commitdiff
|
tree
2018-06-12
Mark Abrah
a
m
P
r
ep
a
re for GROMACS 2
0
19 releas
e
notes
commit
|
commitdiff
|
tree
2018-06-12
Dav
i
d
v
a
n
d
er
S
poel
Let gmx n
m
e
i
g
p
r
int
t
hermo
c
hemistry
.
commit
|
commitdiff
|
tree
2018-03-16
David v
a
n der
S
poel
Split
o
f
f entropy
ca
l
c
u
lation t
o
s
e
para
t
e file
.
commit
|
commitdiff
|
tree
2018-01-04
Eri
k
Lindahl
Improve
frame
t
i
m
e/step handling in trjconv
commit
|
commitdiff
|
tree
2018-01-03
Erik Lindahl
Fix trjco
n
v for tdump<frame
t
imestep
commit
|
commitdiff
|
tree
2018-01-01
Erik Lindahl
Fix gmx density fo
r
non-mass calcu
l
ations
commit
|
commitdiff
|
tree
2017-12-28
David van der Spoel
Fixes and updates f
o
r xp
l
or2
g
m
l
.
p
l and atom_nom
.
tbl
commit
|
commitdiff
|
tree
2017-10-30
D
a
vid
van der Spoel
Fixed mdp output fr
o
m
e
lectric fie
l
d
c
ode
.
commit
|
commitdiff
|
tree
2017-10-27
Ale
k
sei I
u
pinov
Remove u
n
used PME grid
d
u
m
p debug f
u
n
ctions
commit
|
commitdiff
|
tree
2017-10-17
David van der Spoe
l
Fixed mis
s
i
ng e
n
tries in
nr
n
b arrays
.
commit
|
commitdiff
|
tree
2017-09-04
Teemu
M
urtola
Introduce self-
p
a
i
rs search i
n
nbsearch
commit
|
commitdiff
|
tree
2017-09-04
Teem
u
Murtola
Refact
o
r anal
y
sis nbsearch tests
commit
|
commitdiff
|
tree
2017-08-09
R
o
la
n
d
S
c
h
u
l
z
Use
t
ab
l
e Ewald
fo
r
Skylake
commit
|
commitdiff
|
tree
2017-08-03
David va
n
der Spoel
F
ixe
d
bug in g
m
x
disres indexing arrays
.
commit
|
commitdiff
|
tree
2017-08-02
Berk Hess
Make
l
oop
v
ariab
l
e
s
in orire
s
.
cp
p
local
commit
|
commitdiff
|
tree
2017-08-02
Berk Hess
A
d
d c
h
eck for nr
o
f orie
n
tati
o
n restraints
commit
|
commitdiff
|
tree
2017-07-19
D
a
v
id v
a
n der Spoe
l
Fixe
d
t
est-order depe
n
d
e
ncy in gmxp
r
eprocess
tests
.
commit
|
commitdiff
|
tree
2017-07-19
Davi
d
van
d
er Spoel
Fix
n
o
n-
r
eproducability of
cl
u
stsize test
s
.
commit
|
commitdiff
|
tree
2017-04-29
Carsten Kutzn
e
r
Min
o
r head
e
r file cleanup
i
n
ED, I
M
D
a
nd CompEL modules
commit
|
commitdiff
|
tree
2017-04-22
M
ark Abraham
Clean up memory usage wit
h
oenv
a
nd xvg writi
n
g
commit
|
commitdiff
|
tree
2017-03-13
Teemu
M
urtola
I
mprove
op
t
ion suppo
r
t
&
tests fo
r
key
-
value trees
commit
|
commitdiff
|
tree
2017-03-13
Teem
u
M
urtola
Remove manual a
l
ignment from InM
e
morySer
i
ali
z
er
commit
|
commitdiff
|
tree
2017-03-12
Tee
m
u M
u
rtola
Consistent TextWriter
trailing
w
hitespace handlin
g
commit
|
commitdiff
|
tree
2017-03-12
David
van der S
p
oe
l
A
d
ded tests
f
o
r
gmx clustsize
.
commit
|
commitdiff
|
tree
2017-03-04
Vedran
Mil
e
tić
Docume
n
t tha
t
we now suppo
r
t AMD
G
CN on M
e
sa/LLVM
commit
|
commitdiff
|
tree
2017-02-28
Berk
Hess
Add load balance f
r
action to DLB print
commit
|
commitdiff
|
tree
2017-02-28
Teemu Mu
r
t
ola
More documentati
o
n
for key-value
trees
commit
|
commitdiff
|
tree
2017-02-27
D
a
vid
van d
e
r
S
poel
F
i
xes bug in g
m
x
s
o
l
vate wi
t
h
-s
h
ell
that
y
ielded 0
.
.
.
commit
|
commitdiff
|
tree
2017-02-09
Aleksei Iupinov
A
dd
initialization to dvd
l
a
m
bda in bonded forces tests
commit
|
commitdiff
|
tree
2017-02-08
M
ark Abraham
R
emove do
c
s for unimplemented trj
c
on
v
-clustercenter
commit
|
commitdiff
|
tree
2017-02-02
M
a
r
k
Abra
h
am
Clarify use
o
f
ta
u
-p
and
pco
u
pltype
commit
|
commitdiff
|
tree
2017-01-30
Mark Abra
h
a
m
Don't prin
t
i
n
v
a
l
i
d
performance data
commit
|
commitdiff
|
tree
2016-12-14
M
ar
k
Ab
r
aham
Fix
misleading paralleli
z
atio
n
doc
s
for gmx
wham
commit
|
commitdiff
|
tree
2016-11-21
Aleksei
I
upinov
Move hardcoded PME grid
indexing con
s
tants
into header
commit
|
commitdiff
|
tree
2016-11-18
David van der
Spoel
Ad
d
ed first tests
of bonded force f
u
nctions
.
commit
|
commitdiff
|
tree
2016-11-16
Mark Abraham
Enhanced ArrayRef
commit
|
commitdiff
|
tree
2016-11-16
Mark Abraham
Created
pad
d
ed
v
ector
.
h
commit
|
commitdiff
|
tree
2016-10-24
Teemu Murtola
Ele
c
tric field mdp parsing using opt
i
ons
commit
|
commitdiff
|
tree
2016-10-24
Teem
u
Murtola
Support
f
or
default valu
e
s
from O
p
t
ions to KeyValueTree
commit
|
commitdiff
|
tree
2016-10-14
Be
r
k Hess
Apply Bere
n
dsen P-
c
ouple at nstpcoupl
e
steps
commit
|
commitdiff
|
tree
2016-10-14
Teemu Mu
r
tola
Use g
m
x_mtop_t in selections,
part
3
commit
|
commitdiff
|
tree
2016-10-13
Teemu Murtola
Getter
f
or mapped paths from Ke
y
ValueTreeTrans
f
orm
commit
|
commitdiff
|
tree
2016-10-08
Berk He
s
s
A
dd readConfAndTopology
commit
|
commitdiff
|
tree
2016-10-03
Philip
Loc
h
e
E
W
3D
C
fo
r
non-ne
u
tral
s
y
stems
commit
|
commitdiff
|
tree
2016-10-01
Berk
H
ess
Fix
inputrec initializ
a
tion in 4
t
o
ols
commit
|
commitdiff
|
tree
2016-09-29
Berk H
e
ss
Use std::vect
o
r i
n
t_st
a
te
commit
|
commitdiff
|
tree
2016-09-29
B
e
rk
Hess
Add fla
g
s for optional t_atoms ent
r
i
es
commit
|
commitdiff
|
tree
2016-09-20
Be
r
k Hess
Remove
state duplication in serial runs
commit
|
commitdiff
|
tree
2016-09-20
David va
n
der Spoel
Made corr
e
l
a
t
ion
function routin
e
u
se st
d
::vec
t
or
commit
|
commitdiff
|
tree
2016-09-16
B
e
r
k
H
ess
Made di
s
tance restraints work with thre
a
ds and DD
commit
|
commitdiff
|
tree
2016-09-15
Aleksei Iupinov
Move the PME Ewald coefficient
s
to the PME structure
commit
|
commitdiff
|
tree
2016-09-13
Roland Schulz
Tidy: moderniz
e
-u
s
e-e
m
place
commit
|
commitdiff
|
tree
2016-09-13
Berk Hess
Change
ED and s
w
apstat
e
t
o pointers in t_
s
tate
commit
|
commitdiff
|
tree
2016-09-11
Vedra
n
Miletić
Prin
t
OpenCL error st
r
ing inste
a
d
o
f error code
commit
|
commitdiff
|
tree
2016-09-10
Berk Hess
Remo
v
e continuation
fr
o
m conv
e
rt_t
p
r
commit
|
commitdiff
|
tree
2016-09-10
Aleks
e
i Iupino
v
F
i
x
P
ME d
a
ta destructor not
bei
n
g called
commit
|
commitdiff
|
tree
2016-09-05
Da
v
id van der Spoe
l
Merge "
M
er
g
e branch re
l
e
a
se-20
1
6
"
commit
|
commitdiff
|
tree
2016-08-27
Szilárd Páll
Make
ASAN/TSAN/M
S
AN bui
l
d types easi
e
r to d
i
scover
commit
|
commitdiff
|
tree
2016-08-27
Mark
Ab
r
aham
Stop using gm
x
_fatal in grompp
commit
|
commitdiff
|
tree
2016-08-27
Teemu Murtola
Sup
p
o
rt KeyVal
u
eT
r
ee objects in refdata
commit
|
commitdiff
|
tree
2016-08-27
B
er
k
Hess
Red
u
ce rounding errors
i
n S
E
T
T
LE
commit
|
commitdiff
|
tree
2016-08-27
R
o
land Schulz
Fix build with G
M
X_
U
SE_TNG=off
commit
|
commitdiff
|
tree
2016-08-24
D
a
vid
v
a
n der
Spoel
Added
documentation for shell poten
t
ials
.
commit
|
commitdiff
|
tree
next