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Add quote
2019-08-05
Mark A
b
r
a
h
am
A
dd quote
commit
|
commitdiff
|
tree
2019-08-05
B
e
rk Hess
Make box const in do_force()
commit
|
commitdiff
|
tree
2019-08-05
Paul Bauer
Add repla
c
ements for pb
c
enu
m
erations
commit
|
commitdiff
|
tree
2019-08-05
Paul Ba
u
er
A
d
d free functi
o
n to co
n
vert ma
t
rix
t
ype
commit
|
commitdiff
|
tree
2019-07-25
Kevin Boyd
Add transpo
s
e operation to Matrix3x3
commit
|
commitdiff
|
tree
2019-07-24
Chris
t
ian Blau
Fix HTML s
o
urce doc
u
menat
i
on error caused b
y
GaussTransfo
r
m3D
commit
|
commitdiff
|
tree
2019-07-24
M
.
Eric Irr
g
ang
Be
g
i
n
n
ew s
a
mple_restraint
devel
o
pmen
t
.
commit
|
commitdiff
|
tree
2019-07-18
M
.
Eric
I
r
r
ga
n
g
Improve some docu
m
e
ntation
forma
t
ting and
spelling
.
commit
|
commitdiff
|
tree
2019-07-18
M
.
E
ric
Irrga
n
g
R
e
move extraneous file
.
commit
|
commitdiff
|
tree
2019-07-18
Paul B
a
uer
Extend
MDLog
g
er
levels
commit
|
commitdiff
|
tree
2019-07-17
P
aul Bauer
Move
methods ou
t
f
rom trjconv
commit
|
commitdiff
|
tree
2019-07-03
Mark
Abraham
Reorde
r
options
commit
|
commitdiff
|
tree
2019-06-28
Chr
i
s
tian Blau
Add class
t
o look up
d
en
s
i
ty fit
t
i
ng am
p
lit
u
des
commit
|
commitdiff
|
tree
2019-06-20
C
h
ris
t
ian
Bl
a
u
Add coordi
n
a
t
e scaling c
l
ass an
d
extend T
r
a
n
s
lateAndScal
e
commit
|
commitdiff
|
tree
2019-06-20
Christi
a
n Blau
A
l
lo
w
no
n
-uniform Gaus
s
ians
commit
|
commitdiff
|
tree
2019-06-18
Pau
l
Bauer
Exte
n
d ISe
r
ializer functionality
commit
|
commitdiff
|
tree
2019-05-08
Mar
k
Abraham
Provi
d
e ho
o
k for for
k
s of G
R
OMA
C
S to describe themselves
commit
|
commitdiff
|
tree
2019-04-22
Christian Blau
Thre
e
dimensional gauss transform
commit
|
commitdiff
|
tree
2019-04-22
Ch
r
is
t
i
an Blau
O
n
e dimensional
G
a
ussian fun
c
tio
n
on l
a
ttice
.
commit
|
commitdiff
|
tree
2019-03-25
Ma
r
k Abraham
S
upport ArrayRef of Enumer
a
tionArray
commit
|
commitdiff
|
tree
2019-03-25
M
.
Eric Irrgang
Remove uses
o
f
std::i
t
e
rator mix-in
.
commit
|
commitdiff
|
tree
2019-03-22
P
aul Bauer
Add simple tests for symbol tab
l
e
commit
|
commitdiff
|
tree
2019-03-20
P
a
u
l Bauer
A
d
d simple
t
est to preprocess bond atom t
y
pe
commit
|
commitdiff
|
tree
2019-03-20
Pau
l
Bauer
Ad
d
test f
o
r string com
p
aris
o
n
commit
|
commitdiff
|
tree
2019-03-19
Mark Abra
h
am
Add
support for
s
eri
a
l
izing 32-b
i
t
i
n
tegers
commit
|
commitdiff
|
tree
2019-03-19
C
h
ristian Blau
densityfitti
n
g - den
s
i
ty
file f
o
rmat (mrc
)
header
.
commit
|
commitdiff
|
tree
2019-03-19
Paul Bauer
F
ix case insensitive s
t
ring co
m
parison
commit
|
commitdiff
|
tree
2019-03-19
Mark Abraham
Fix clang warning
commit
|
commitdiff
|
tree
2019-03-19
Mark
A
b
raham
Update Ele
c
tr
i
cField
m
odule
commit
|
commitdiff
|
tree
2019-03-13
Paul Bauer
Add tes
t
s
fo
r
preprocess ato
m
types
commit
|
commitdiff
|
tree
2019-03-13
P
a
u
l
Bauer
Refactor
t
_para
m
to Intera
c
tionType
commit
|
commitdiff
|
tree
2019-03-08
Paul Bauer
Re
f
actor preprocessing atom
t
y
pes
.
commit
|
commitdiff
|
tree
2019-03-07
Mark
Abraham
New tes
t
s for pd
b
2g
m
x and editco
n
f
commit
|
commitdiff
|
tree
2019-03-06
P
a
ul Bauer
Add error when manual c
a
nnot be built
commit
|
commitdiff
|
tree
2019-02-27
M
ark
A
b
raham
Keep
n
iche CMake
v
a
riables as adva
n
ced
commit
|
commitdiff
|
tree
2019-02-25
Mar
k
Abr
a
ham
Move cod
e
ou
t
o
f
sim_u
t
i
l
.
cpp
commit
|
commitdiff
|
tree
2019-02-15
P
au
l
Bauer
Fix memory
leaks in editconf
commit
|
commitdiff
|
tree
2019-02-14
Ma
r
k
A
braham
Fix use of se
l
ections referri
n
g
to ind
e
x groups
commit
|
commitdiff
|
tree
2019-02-14
Mark Abraham
R
e
vert changes to i
m
plem
e
ntation of insert-molecules
.
.
.
commit
|
commitdiff
|
tree
2019-02-13
Paul
B
a
u
e
r
R
e
factor rtp renam
i
ng
commit
|
commitdiff
|
tree
2019-02-13
Ma
r
k A
b
raham
Make
E
n
e
rgyOutp
u
t wr
a
pper class
commit
|
commitdiff
|
tree
2019-02-08
Mark Abraham
Remove
copy_ene
r
gy from
e
n
ergy-writ
i
ng steps
commit
|
commitdiff
|
tree
2019-02-07
R
o
land
Schulz
A
d
d
s
size and remove static_c
a
sts
commit
|
commitdiff
|
tree
2019-01-25
Mark
Abraham
Unify regex impleme
n
tat
i
on
commit
|
commitdiff
|
tree
2019-01-24
Chr
i
s
t
i
an Blau
Remove extra semicolons
c
ausing clang
w
arning
s
.
commit
|
commitdiff
|
tree
2019-01-18
Kevin Boyd
Add tests for gmx
m
indi
s
t
commit
|
commitdiff
|
tree
2018-12-20
David v
a
n de
r
Spoel
Removed t_topology fr
o
m gmx msd
commit
|
commitdiff
|
tree
2018-12-12
Szilá
r
d P
á
l
l
Improve
D
LB r
e
port
/
n
o
t
e
commit
|
commitdiff
|
tree
2018-12-10
P
aul Ba
u
er
Use more const references in
t
opol
o
gy code
commit
|
commitdiff
|
tree
2018-12-06
bori
s
tim
Updates to do_dss
p
commit
|
commitdiff
|
tree
2018-10-03
Mark Abraham
Basi
c
modern
i
zation of
m
d5 ha
n
dling
commit
|
commitdiff
|
tree
2018-08-30
Chr
i
stian Blau
Convert es
s
ential dynamic
s
C-structs to
C++ p
t
1
.
commit
|
commitdiff
|
tree
2018-08-20
Berk Hess
Make gmx_ga2
l
a_t a proper class
commit
|
commitdiff
|
tree
2018-08-17
Berk He
s
s
Make pull pbc atom use LocalAtomSet
commit
|
commitdiff
|
tree
2018-08-14
Rol
a
n
d Schulz
Remove BasicVe
c
tor
.
a
s_v
e
c
commit
|
commitdiff
|
tree
2018-08-10
K
e
vin Boyd
Added
p
hysi
c
al validati
o
n docume
n
t t
o
the dev manual
.
commit
|
commitdiff
|
tree
2018-08-09
Chr
i
stia
n
Bl
a
u
Remove Debug Hel
p
e
rs from Essentia
l
Dynamic
s
code
.
commit
|
commitdiff
|
tree
2018-08-08
Chris
t
ian Blau
Essenti
a
l
dynamics functions use const-ref for
i
nput
.
.
.
commit
|
commitdiff
|
tree
2018-08-08
C
h
r
istian Blau
Spli
t
ess
e
n
tial
d
ynamics eigen
v
ector r
e
ad
i
ng
.
commit
|
commitdiff
|
tree
2018-08-08
Chr
i
s
t
ian Blau
M
a
ke essent
i
a
l
d
ynamics a C++ ty
p
e
.
commit
|
commitdiff
|
tree