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Prepare for beta 2
2018-10-22
Pau
l
Bau
e
r
Prepare for beta 2
commit
|
commitdiff
|
tree
2018-10-22
P
au
l
Ba
u
er
GROMACS 2019
f
ir
s
t beta
r
elease
commit
|
commitdiff
|
tree
2018-10-18
Paul Bauer
R
emo
v
e u
n
us
e
d files in
d
ocs/manu
a
l
commit
|
commitdiff
|
tree
2018-10-15
M
.
E
r
i
c Irrgang
Preparation for de-duplicating m
d
run
s
etup
commit
|
commitdiff
|
tree
2018-10-14
M
.
Eric Irrg
a
ng
Add some
"
t
o
d
o
"
s fo
r
MDModules and Im
p
l
.
commit
|
commitdiff
|
tree
2018-10-14
Ma
r
k
Abra
h
am
Fix compiler wa
r
n
ings
commit
|
commitdiff
|
tree
2018-10-11
Mark A
b
raham
Open mdrun
l
o
g
fil
e
only once
commit
|
commitdiff
|
tree
2018-10-10
Paul Bauer
Wrong name for report-me
t
hods tool
commit
|
commitdiff
|
tree
2018-10-10
Be
r
k
Hess
Mov
e
pu
l
l output f
u
nctions to o
u
t
p
ut
.
cpp
commit
|
commitdiff
|
tree
2018-10-10
Berk Hess
Minor
re
f
ac
t
oring in bonded thre
a
d
ing
commit
|
commitdiff
|
tree
2018-10-04
Berk Hess
Add note to avoid
c
onstraints
=
all-bo
n
ds
commit
|
commitdiff
|
tree
2018-10-03
Paul Bauer
Cha
n
ge
accept
a
ble precision in m
i
nimizer test
commit
|
commitdiff
|
tree
2018-10-03
M
.
Eric Irr
g
ang
Combine private s
e
ctions of
Mdrunner
d
efinition
.
commit
|
commitdiff
|
tree
2018-09-27
Ber
k
Hess
Move
m
a
xRef
e
renceTemperature() to inputrec
commit
|
commitdiff
|
tree
2018-09-27
Berk Hess
Improve update
gr
o
up radi
i
commit
|
commitdiff
|
tree
2018-09-27
B
erk
H
es
s
R
e
organize RVec
s
caling functions
commit
|
commitdiff
|
tree
2018-09-26
Berk Hess
Support atom gr
o
up
s
in
n
b
nxn
_
sear
c
h
commit
|
commitdiff
|
tree
2018-09-21
Pa
s
cal Merz
Make CG
L
O_CHEC
K
_
N
U
MBER
_
OF_
B
ONDE
D
_INTERACTIONS require
.
.
.
commit
|
commitdiff
|
tree
2018-09-20
Paul B
a
uer
Sep
a
rate methods to create localtop and
t_topology
commit
|
commitdiff
|
tree
2018-09-19
M
.
Er
i
c Irrgang
Change
n
ame
s
o
f
gmxap
i
::Version
func
t
ion
s
.
commit
|
commitdiff
|
tree
2018-09-14
Paul Ba
u
e
r
Remo
v
e LaTeX fil
e
writing f
r
om gmx
chec
k
commit
|
commitdiff
|
tree
2018-09-13
Mar
k
Abraha
m
Eliminate main
.
h
commit
|
commitdiff
|
tree
2018-09-07
Mark Abraham
Se
p
arate simu
l
a
tion database used in test
s
commit
|
commitdiff
|
tree
2018-09-05
M
.
Er
i
c Irrgang
Adjust loa
d
e
r
path res
o
lution on Ma
c
OS X
.
commit
|
commitdiff
|
tree
2018-09-05
Mark A
b
r
a
h
am
Be quieter when failing
t
o detect GPUs
commit
|
commitdiff
|
tree
2018-09-05
Paul Bauer
Improve
stabi
l
it
y
of parallel documen
t
atio
n
build
commit
|
commitdiff
|
tree
2018-09-03
P
aul Bauer
F
i
x error
i
n
docu
m
en
t
a
tion build
commit
|
commitdiff
|
tree
2018-09-03
Rola
n
d
Sch
u
lz
R
e
d
uce dup
l
ication in
gpu_
u
til
s
commit
|
commitdiff
|
tree
2018-08-28
Paul
Bauer
Fix documentation build without image
m
a
g
ick
commit
|
commitdiff
|
tree
2018-08-23
Paul
Ba
u
er
Update to prepa
r
e
for 2018
.
4
p
o
i
n
t
rele
a
se
commit
|
commitdiff
|
tree
2018-08-23
Paul
Bauer
Ve
r
sion 2018
.
3
commit
|
commitdiff
|
tree
2018-08-22
Mark
Abrah
a
m
Per
m
it PME on GPUs only for dynamical integrators
commit
|
commitdiff
|
tree
2018-08-21
Berk
H
es
s
En
s
ur
e
doma
i
n
s
are large enoug
h
fo
r
atom motion
commit
|
commitdiff
|
tree
2018-08-01
P
aul
B
a
u
e
r
Fix
-
sk
i
p o
p
tion for gmx rms
commit
|
commitdiff
|
tree
2018-07-24
P
aul Bauer
Change manual section
on rest
a
rts w/o checkp
o
int
commit
|
commitdiff
|
tree
2018-06-08
Pau
l
Bauer
Fix gmx
s
o
lvate wi
t
h multiple s
o
l
v
ent molec
u
le types
commit
|
commitdiff
|
tree
2018-05-30
Pa
u
l Bauer
Di
s
allow use of emp
t
y box informat
i
on in solvent file
s
commit
|
commitdiff
|
tree
2018-04-26
Paul
B
a
uer
Split up topol
o
gy section in
m
a
nual
commit
|
commitdiff
|
tree
2018-04-26
Paul Bau
e
r
Split u
p
algorithm
s
m
an
u
a
l page
commit
|
commitdiff
|
tree
2018-04-18
P
a
ul Bauer
Remove obsolete v
a
r
i
ab
l
e prec gro fi
l
e
outpu
t
commit
|
commitdiff
|
tree
2017-12-19
Paul
Bauer
Removed
-skip op
t
i
on from g
m
x ene
r
gy
commit
|
commitdiff
|
tree
2017-12-11
Paul Bauer
Fe
w
er messages when
-c
p
i file is not p
r
esent
commit
|
commitdiff
|
tree
2017-12-08
Pau
l
Bauer
A
d
d
information regarding x
l
c
comp
i
ler
commit
|
commitdiff
|
tree