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Prepare for beta 2
2018-10-22
Paul Bauer
Prepare for be
t
a
2
commit
|
commitdiff
|
tree
2018-10-22
Paul Bauer
G
R
OMACS 2019 first
b
eta
r
elease
commit
|
commitdiff
|
tree
2018-10-18
Paul Baue
r
Remove unused files in docs/manual
commit
|
commitdiff
|
tree
2018-10-15
M
.
Eric Irrgang
Preparati
o
n for de-duplicati
n
g mdru
n
setup
commit
|
commitdiff
|
tree
2018-10-14
M
.
Eri
c
Ir
r
g
a
n
g
A
dd
s
ome "to do
"
s f
o
r MD
M
odules a
n
d Impl
.
commit
|
commitdiff
|
tree
2018-10-14
Mark Abraham
Fix comp
i
l
er war
n
i
n
gs
commit
|
commitdiff
|
tree
2018-10-11
Mar
k
Abraham
Open
m
drun log file only o
n
c
e
commit
|
commitdiff
|
tree
2018-10-10
P
aul Bauer
Wrong
name
f
o
r report-metho
d
s tool
commit
|
commitdiff
|
tree
2018-10-10
Berk
Hess
M
o
ve pull ou
t
put functions to output
.
c
p
p
commit
|
commitdiff
|
tree
2018-10-10
B
e
r
k Hes
s
Mino
r
refactoring in bonded t
h
reading
commit
|
commitdiff
|
tree
2018-10-04
Ber
k
H
e
ss
Add
n
ote
t
o
avoid constr
a
i
nts=a
l
l-bonds
commit
|
commitdiff
|
tree
2018-10-03
Paul Bauer
C
hang
e
acceptable
p
r
e
c
i
sion i
n
m
i
n
i
mizer
test
commit
|
commitdiff
|
tree
2018-10-03
M
.
Eric Irrgang
Combine private sec
t
ions of Mdrun
n
er de
f
inition
.
commit
|
commitdiff
|
tree
2018-09-27
Berk Hess
Move maxRef
e
renc
e
T
emperature() to
inputrec
commit
|
commitdiff
|
tree
2018-09-27
Berk H
e
ss
Improv
e
update group
r
adii
commit
|
commitdiff
|
tree
2018-09-27
Berk Hess
Reor
g
an
i
ze RVec sca
l
ing
f
unctions
commit
|
commitdiff
|
tree
2018-09-26
Berk Hess
S
upport
atom groups in nbnxn_search
commit
|
commitdiff
|
tree
2018-09-21
Pasca
l
M
e
rz
Make CGLO_CHECK_NUMB
E
R
_
OF_BONDED_INTERACTIO
N
S require
.
.
.
commit
|
commitdiff
|
tree
2018-09-20
Paul Bauer
Separate me
t
h
o
ds to cr
e
ate
localtop and t_t
o
p
olog
y
commit
|
commitdiff
|
tree
2018-09-19
M
.
Eric Irr
g
ang
Change names of gmxapi:
:
Version functions
.
commit
|
commitdiff
|
tree
2018-09-14
Paul Bauer
Re
m
ove
L
aT
e
X f
i
le wri
t
ing from g
m
x check
commit
|
commitdiff
|
tree
2018-09-13
Mark Abraham
Eliminate main
.
h
commit
|
commitdiff
|
tree
2018-09-07
Mark Abra
h
am
S
e
para
t
e si
m
ulati
o
n database us
e
d in tests
commit
|
commitdiff
|
tree
2018-09-05
M
.
Eric Irrgang
Ad
j
ust loader path resol
u
ti
o
n on Mac O
S
X
.
commit
|
commitdiff
|
tree
2018-09-05
Mark Abraham
Be qui
e
t
e
r whe
n
failing to detect GPUs
commit
|
commitdiff
|
tree
2018-09-05
Paul
Bauer
Improve stabilit
y
of parallel do
c
ume
n
tat
i
on build
commit
|
commitdiff
|
tree
2018-09-03
Paul Bauer
Fix error
i
n document
a
tion b
u
i
ld
commit
|
commitdiff
|
tree
2018-09-03
Roland
Schulz
Red
u
ce duplication
in gpu_u
t
ils
commit
|
commitdiff
|
tree
2018-08-28
P
aul Bauer
Fix document
a
tion build wi
t
hout
i
magemagick
commit
|
commitdiff
|
tree
2018-08-23
P
a
u
l
Bauer
Update to
p
repare for 201
8
.
4 point rel
e
ase
commit
|
commitdiff
|
tree
2018-08-23
Paul Ba
u
er
Versio
n
2018
.
3
commit
|
commitdiff
|
tree
2018-08-22
Mark Abraham
Permit PME on GPUs only for dynami
c
al integrators
commit
|
commitdiff
|
tree
2018-08-21
B
e
rk Hess
Ensure doma
i
ns
a
re large enough for atom motion
commit
|
commitdiff
|
tree
2018-08-01
Paul Bauer
F
ix -s
k
ip o
p
t
i
o
n
fo
r
gmx rms
commit
|
commitdiff
|
tree
2018-07-24
P
a
u
l
Bauer
Change man
u
al
s
ection
on rest
a
rt
s
w
/
o ch
e
ckpoint
commit
|
commitdiff
|
tree
2018-06-08
Paul Bauer
F
i
x gmx solvate wi
t
h multiple solvent molecule
t
ypes
commit
|
commitdiff
|
tree
2018-05-30
Paul Ba
u
er
Disallow use of empty box
i
nformatio
n
in
s
olvent files
commit
|
commitdiff
|
tree
2018-04-26
P
aul Bauer
Spli
t
up
topol
o
g
y section in manual
commit
|
commitdiff
|
tree
2018-04-26
Paul Bauer
Sp
l
it up
a
lgor
i
thms m
a
nual page
commit
|
commitdiff
|
tree
2018-04-18
Paul Bauer
Remove
o
b
s
o
l
ete variable prec gro file
o
utput
commit
|
commitdiff
|
tree
2017-12-19
Paul Ba
u
er
Remo
v
ed -s
k
ip option from
gmx energy
commit
|
commitdiff
|
tree
2017-12-11
P
a
ul B
a
ue
r
F
e
wer messages wh
e
n
-cpi
f
ile is n
o
t pre
s
ent
commit
|
commitdiff
|
tree
2017-12-08
P
aul
Baue
r
Add info
r
mation regarding
x
lc compil
e
r
commit
|
commitdiff
|
tree