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Fix chain ID handling in make_ndx
2019-10-01
P
aul Bauer
Fix chai
n
ID
h
andl
i
ng in m
a
ke_ndx
commit
|
commitdiff
|
tree
2019-07-09
Paul Bauer
Fix link to acpype repository
commit
|
commitdiff
|
tree
2019-07-08
Paul
Bauer
F
ix issues
found by cl
a
ng-tidy 7
commit
|
commitdiff
|
tree
2019-07-02
Pau
l
B
a
u
er
F
i
x bug
i
n gmx x
p
m2ps
commit
|
commitdiff
|
tree
2019-06-14
Paul Bauer
Prepare for 2019
.
4
commit
|
commitdiff
|
tree
2019-06-14
P
a
ul Bau
e
r
V
ersion 2
0
19
.
3
commit
|
commitdiff
|
tree
2019-06-14
Paul Ba
u
e
r
Merg
e
branc
h
release-2018 into re
l
ease-2019
commit
|
commitdiff
|
tree
2019-06-12
P
a
ul Bauer
Fix qsort not being de
f
i
ned
on Apple Clang
commit
|
commitdiff
|
tree
2019-06-11
Paul Bauer
Fix residue and molecule index
i
ng in sele
c
tions
commit
|
commitdiff
|
tree
2019-06-11
Paul Bau
e
r
Ex
t
end information for gm
x
c
p
p
s
ynta
x
e
r
ror
.
commit
|
commitdiff
|
tree
2019-06-11
P
aul Bauer
Ad
d
check for too
many grid po
i
nts in hbond
commit
|
commitdiff
|
tree
2019-05-29
Pa
u
l
B
auer
Vers
i
o
n 2018
.
7
commit
|
commitdiff
|
tree
2019-05-27
P
aul Ba
u
er
A
d
d
more info for wrong line endings
commit
|
commitdiff
|
tree
2019-05-24
Pau
l
B
a
u
e
r
Fi
x
PQR formatting
commit
|
commitdiff
|
tree
2019-05-24
Paul Baue
r
Fix
membra
n
e embedd
i
ng
commit
|
commitdiff
|
tree
2019-05-23
Paul Bauer
Add
c
h
eck for alloc
a
ting too many
interac
t
ions
commit
|
commitdiff
|
tree
2019-05-13
P
aul Bauer
P
r
e
p
are
for 2018
.
7
commit
|
commitdiff
|
tree
2019-05-02
Paul Bauer
F
ix FPE in
do_steep
commit
|
commitdiff
|
tree
2019-04-16
Paul Bauer
Prepare f
o
r
v
ersion 2019
.
3
commit
|
commitdiff
|
tree
2019-04-16
Paul Bauer
Version 20
1
9
.
2
commit
|
commitdiff
|
tree
2019-04-16
Pau
l
Bauer
Fix off-by-one error
in gm
x
c
l
ust
e
r
commit
|
commitdiff
|
tree
2019-04-04
Paul Bauer
F
i
x
s
egmentati
o
n
fault wit
h
simulated a
n
nealing
commit
|
commitdiff
|
tree
2019-03-12
P
a
ul Bauer
Fix formatting error in user guid
e
reference
commit
|
commitdiff
|
tree
2019-03-06
P
a
u
l Bauer
A
d
d error
w
hen manual
cannot be buil
t
commit
|
commitdiff
|
tree
2019-02-20
Paul Bauer
Ver
s
io
n
201
8
.
6
commit
|
commitdiff
|
tree
2019-02-20
Paul Bauer
Fix release
n
o
t
es fo
r
matting
commit
|
commitdiff
|
tree
2019-02-19
Paul Bauer
Prepare
for 2019
.
2
commit
|
commitdiff
|
tree
2019-02-19
P
a
ul Bauer
Change icc-18 t
o
no-
h
wloc
commit
|
commitdiff
|
tree
2019-02-15
P
a
ul Baue
r
Ve
r
s
ion 2019
.
1
commit
|
commitdiff
|
tree
2019-02-15
P
a
u
l
Ba
u
e
r
F
i
x tune_
p
me
commit
|
commitdiff
|
tree
2019-02-13
P
aul Bauer
Mov
e
s
i
mulated t
e
mpering default setti
n
g
commit
|
commitdiff
|
tree
2019-01-24
P
aul
Bauer
Change gcov to run
on bs-mi
c
commit
|
commitdiff
|
tree
2019-01-23
Paul Bau
e
r
Ch
a
nge gcov to run on bs-mi
c
commit
|
commitdiff
|
tree
2019-01-22
Paul Bauer
Prepare fo
r
2018
.
6
commit
|
commitdiff
|
tree
2019-01-22
P
a
ul Bauer
Ver
s
i
o
n
201
8
.
5
commit
|
commitdiff
|
tree
2019-01-16
Paul Bauer
Fix memory leak
i
n solvate
commit
|
commitdiff
|
tree
2019-01-07
Paul Bauer
Remove
D
OI ent
r
ies when not
on rele
a
se patc
h
commit
|
commitdiff
|
tree
2018-12-31
P
a
ul Bauer
Pr
e
pare for
201
9
.
1
commit
|
commitdiff
|
tree
2018-12-31
Paul
B
a
u
e
r
GROMACS 201
9
release
commit
|
commitdiff
|
tree
2018-12-31
Paul Bauer
Merge br
a
nch release
-
2018 into rele
a
se-2019
commit
|
commitdiff
|
tree
2018-12-27
Paul B
a
uer
Docum
e
nt Op
e
nCL ti
m
e
r
issu
e
.
commit
|
commitdiff
|
tree
2018-12-22
Paul
B
auer
Fix mdr
u
n
-nb GP
U
on
non-gpu build
s
commit
|
commitdiff
|
tree
2018-12-17
Paul
Bauer
Add mat
r
i
x
en
t
ry to test ex
t
ernal FFTW bu
i
ld
commit
|
commitdiff
|
tree
2018-12-17
Paul Bauer
F
ix FFTW build
commit
|
commitdiff
|
tree
2018-12-17
Pa
u
l Ba
u
er
Copy parallelisatio
n
info from
old
w
ebpage
commit
|
commitdiff
|
tree
2018-12-17
Pa
u
l
B
a
u
er
M
erge branch rel
e
a
se-2
0
18
i
nto
r
e
l
e
a
s
e-2
0
19
commit
|
commitdiff
|
tree
2018-12-14
Paul Bauer
GROMACS 2019
R
elease
ca
n
didate
commit
|
commitdiff
|
tree
2018-12-11
Paul
B
auer
Properly
check fo
r
MSVC
i
n
b
uild scr
i
pt
commit
|
commitdiff
|
tree
2018-12-10
Paul Bauer
Disable
g
m
x
ap
i
by d
e
faul
t
commit
|
commitdiff
|
tree
2018-12-10
Pau
l
Bauer
Make
r
elease no
t
es htm
l
only
commit
|
commitdiff
|
tree
2018-12-10
P
aul Bauer
C
hange toctre
e
dept
h
i
n
PDF m
a
nual
commit
|
commitdiff
|
tree
2018-12-03
Paul Bau
e
r
F
i
x en
e
rgy h
i
sto
r
y reading
commit
|
commitdiff
|
tree
2018-11-30
Paul Bau
e
r
Recr
e
ate flowcha
r
t
f
igure
commit
|
commitdiff
|
tree
2018-11-29
Paul Bauer
M
ore fixes for ImageMagick
t
e
st scr
i
pt
commit
|
commitdiff
|
tree
2018-11-29
Pa
u
l Baue
r
F
ix
e
n
ergy h
i
story readin
g
commit
|
commitdiff
|
tree
2018-11-29
Paul Bauer
Make Imagemagick
a
v
ailability more
v
isible
commit
|
commitdiff
|
tree
2018-11-29
Paul Ba
u
er
Fix reference manual image si
z
es
commit
|
commitdiff
|
tree
2018-11-29
Paul Bauer
Fix re
f
erence
manual doc build
commit
|
commitdiff
|
tree
2018-11-28
Paul Bauer
Fix gcc-8 w
a
rni
n
gs
commit
|
commitdiff
|
tree
2018-11-26
Paul Bauer
Fix n
e
wline printin
g
in -v output
commit
|
commitdiff
|
tree
2018-11-22
Paul Bauer
Prepare for 2019 release c
a
ndidate
commit
|
commitdiff
|
tree
2018-11-22
Paul
Bauer
G
R
OMA
C
S 2019 t
h
ir
d
b
e
ta release
commit
|
commitdiff
|
tree
2018-11-21
Pau
l
Bauer
Merge branch re
l
ease-2018 into release-20
1
9
commit
|
commitdiff
|
tree
2018-11-15
Paul B
a
uer
Ref
i
ne FindSphinx
commit
|
commitdiff
|
tree
2018-11-15
Paul Bauer
Re
w
ork GM
X
API tests
commit
|
commitdiff
|
tree
2018-11-12
P
a
u
l Bauer
Update to
p
repare for 2018
.
5
point release
commit
|
commitdiff
|
tree
2018-11-12
Pau
l
Bauer
Version 20
1
8
.
4
commit
|
commitdiff
|
tree
2018-11-08
Paul Bauer
Give error when rerun w
i
th identical f
i
le n
a
mes
commit
|
commitdiff
|
tree
2018-11-08
Paul B
a
u
er
Issue fatal error i
f
ch
e
ckpoint d
o
es
not
s
ui
t
th
e
.
tpr
commit
|
commitdiff
|
tree
2018-11-08
Paul Bauer
Actually
f
ix gmx
helix seg
m
entation fault
commit
|
commitdiff
|
tree
2018-11-07
Pau
l
Bauer
M
ar
k
new
c
make variable
s
advanced
commit
|
commitdiff
|
tree
2018-11-07
Paul
Ba
u
er
Add glo
b
a
l
directory fo
r
s
i
mulation te
s
t input
s
commit
|
commitdiff
|
tree
2018-11-06
Paul Ba
u
e
r
Fix wrong branch fo
r
regressiontests
commit
|
commitdiff
|
tree
2018-11-06
Paul Bauer
Prepare for beta
3
commit
|
commitdiff
|
tree
2018-11-06
Paul Baue
r
GROMACS 2019 s
e
co
n
d beta rel
e
ase
commit
|
commitdiff
|
tree
2018-11-05
Paul
B
auer
F
i
x non ascii c
h
a
r
a
c
ters i
n
m
a
nual
referenc
e
s
commit
|
commitdiff
|
tree
2018-11-05
P
a
ul Bauer
M
ake Q
M
/MM code a
l
wa
y
s compile
commit
|
commitdiff
|
tree
2018-11-05
Pa
u
l Bauer
Give more inf
o
when trying t
o
build
manual
commit
|
commitdiff
|
tree
2018-11-05
P
a
ul B
a
u
e
r
Fix formatting iss
u
e
commit
|
commitdiff
|
tree
2018-11-01
Pau
l
Bauer
P
roperly define Bro
m
ine in amber f
o
r
cefields
commit
|
commitdiff
|
tree
2018-10-31
Paul Bau
e
r
Add
e
q
uation number
s
in reference
manual
commit
|
commitdiff
|
tree
2018-10-30
Paul Bauer
Change Table of conten
t
s depth
commit
|
commitdiff
|
tree
2018-10-26
P
aul Bauer
F
i
x link formatting in developer m
a
nual
commit
|
commitdiff
|
tree
2018-10-26
Paul Bauer
Update user documentation ov
e
rvi
e
w
commit
|
commitdiff
|
tree
2018-10-25
Paul Bauer
Change
doc b
u
il
d
w
ithout image co
n
v
ersion
commit
|
commitdiff
|
tree
2018-10-24
P
a
ul Bauer
Up
d
ate
QM g
a
ussian interface
commit
|
commitdiff
|
tree
2018-10-24
Paul Bauer
Fix MPI w/
o
MPI_IN_PLACE
commit
|
commitdiff
|
tree
2018-10-22
Paul
Bauer
Prepare
for bet
a
2
commit
|
commitdiff
|
tree
2018-10-22
Paul Ba
u
er
GROMAC
S
2019 first
beta release
commit
|
commitdiff
|
tree
2018-10-18
Paul Bauer
R
emove un
u
sed fi
l
es
in doc
s
/manual
commit
|
commitdiff
|
tree
2018-10-18
Paul Baue
r
Fix segmentation fault in
gmx helix
commit
|
commitdiff
|
tree
2018-10-11
Paul Bauer
A
dd short s
e
curity n
o
tice
commit
|
commitdiff
|
tree
2018-10-10
P
aul Bauer
Incl
u
de doi str
i
ngs from zenodo during rel
e
ase
commit
|
commitdiff
|
tree
2018-10-10
Paul Bauer
Wr
o
ng
n
a
me
f
or report-m
e
th
o
ds tool
commit
|
commitdiff
|
tree
2018-10-08
Paul B
a
uer
W
o
rkaround for ICC
postsubmit bu
g
commit
|
commitdiff
|
tree
2018-10-03
Paul Bauer
Chan
g
e
a
cceptable prec
i
s
i
on in minimiz
e
r
t
est
commit
|
commitdiff
|
tree
2018-10-03
Paul
B
a
u
e
r
Di
s
able GMXAPI when only bu
i
ld
i
ng mdrun
commit
|
commitdiff
|
tree
2018-10-02
Paul B
a
uer
Fix include format
t
ing in gmxap
i
commit
|
commitdiff
|
tree
2018-10-01
P
a
ul Baue
r
Cha
n
g
e
get_atom_index to retu
r
n int
commit
|
commitdiff
|
tree
2018-09-27
Paul B
a
u
er
Add mindist o
u
tput file check
commit
|
commitdiff
|
tree
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