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Use CenterOfMassPulling
2020-06-26
M
.
Eric Irrgang
Use Cente
r
O
f
MassPullin
g
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commitdiff
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tree
2020-06-26
M
.
Er
i
c Irrga
n
g
Us
e
Replica
E
xchange m
e
mber instead of build()
a
rgument
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irrgang
Use
S
imulato
r
M
odu
l
es
parameter
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
E
r
ic Irrgang
Use I
n
teractiveMD SimulatorBuilder paramete
r
.
commit
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commitdiff
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tree
2020-06-26
M
.
Eric Irrgang
Use LegacyInp
u
t
.
commit
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commitdiff
|
tree
2020-06-26
M
.
Eric
I
rrgang
Use Con
s
t
r
aintsP
a
ra
m
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Ir
r
gang
M
o
v
e
Profiling paramet
e
r out of sim
u
lator
b
uilde
r
.
build()
commit
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commitdiff
|
tree
2020-06-26
M
.
E
r
ic I
r
rgang
Use Simulator
E
nv
commit
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commitdiff
|
tree
2020-06-26
M
.
Eric Irrgan
g
Impl
e
me
n
t remaining SimulatorBu
i
ld
e
r
.
add()
m
eth
o
ds
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irrgang
Interface for remaining SimulatorBuilder
.
add
(
) methods
.
commit
|
commitdiff
|
tree
2020-06-26
ej
j
ordan
Compl
e
tely e
n
capsulate membed lo
g
ic in M
e
mbedHolder
commit
|
commitdiff
|
tree
2020-06-26
Artem
Z
hmurov
M
ak
e
holder for
s
imu
l
ati
o
n co
n
fig
u
ration
commit
|
commitdiff
|
tree
2020-06-26
Prashanth
K
and
u
ri
U
s
e SimulatorStateDat
a
.
commit
|
commitdiff
|
tree
2020-06-26
ejjordan
Ad
d
MembedHolder for SimulatorBuilder
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irrg
a
ng
Simula
t
orBuilder
.
add() for S
t
opHandlerBuilder
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Ir
r
gang
I
m
plement Sim
u
latorBuilder
.
build()
commit
|
commitdiff
|
tree
2020-06-23
Joe
J
ordan
Remo
v
e
s
ome headers from install targets
commit
|
commitdiff
|
tree
2020-06-08
Artem Zhmurov
Unify V
d
W and Electrostati
c
kernel enume
r
ations
in
.
.
.
commit
|
commitdiff
|
tree
2020-04-28
ejj
o
rdan
Ad
d
ress
r
eview comments
commit
|
commitdiff
|
tree
2020-04-28
e
j
jordan
Simpli
f
y calc_listed signatu
r
e
commit
|
commitdiff
|
tree
2020-03-05
Artem Zhmurov
Finaliz
e
renaming of bEnerVir
t
o
computeE
n
er
g
yAndVirial
commit
|
commitdiff
|
tree
2020-03-05
Mark Abraham
Simpli
f
y
PME step worklo
a
d mana
g
e
ment
commit
|
commitdiff
|
tree
2020-02-23
e
j
jord
a
n
Use more forward d
e
c
l
a
rations
to removed
h
eader dependencies
commit
|
commitdiff
|
tree
2020-02-12
Chris
t
ian Blau
I
n
troduce
readXv
g
Data to read xvg da
t
a i
n
to std::vec
t
o
r
commit
|
commitdiff
|
tree
2019-12-19
ejj
o
rdan
C
h
an
g
e
s
ome domdec
d
a
t
a
members to
R
Vec or IV
e
c
commit
|
commitdiff
|
tree
2019-11-15
e
jjordan
F
u
se tw
o
adjacent neighbor search branc
h
es in
do_force
commit
|
commitdiff
|
tree
2019-11-08
ejjordan
F
ix 2 br
o
ken NOLINT's from c
l
ang-f
o
rmat change
commit
|
commitdiff
|
tree
2019-09-19
ejjordan
Remove or update
c
omments containing 'group
s
c
h
eme'
commit
|
commitdiff
|
tree
2019-09-19
Kevin Boyd
Remove note about cutoff-s
c
heme
f
r
om
m
drun docs
commit
|
commitdiff
|
tree
2019-08-16
Mark Abraham
M
o
ve k
e
y
v
aluetreewr
i
ter
c
ode
commit
|
commitdiff
|
tree
2019-07-24
Mark Abraham
R
emov
e
tests o
f
make_uni
q
ue
commit
|
commitdiff
|
tree
2019-07-24
M
.
Eric Irrgang
C
l
arify u
s
e
o
f Python venv in gmxapi dock
e
r images
.
commit
|
commitdiff
|
tree
2019-07-23
M
.
E
r
ic Irrgang
Impr
o
ve docs for gmxapi Python environmen
t
preparation
.
commit
|
commitdiff
|
tree
2019-06-24
M
.
Eric Irrgang
Add
a dock
e
r layer wi
t
h a jupyter
notebo
o
k se
r
ve
r
.
commit
|
commitdiff
|
tree
2019-01-18
Kevin B
o
yd
Move n
o
n-analysis tools fr
o
m gmxana to gmxpreprocess
commit
|
commitdiff
|
tree
2019-01-14
M
a
r
k
Abraham
Improve portability of
PME
on
G
PU code
commit
|
commitdiff
|
tree
2019-01-14
David
v
an der Spo
e
l
MSD tests for the
-
m
o
l option
.
commit
|
commitdiff
|
tree
2018-11-29
Viaches
l
a
v B
o
lnykh
Added
r
eference-manual entry
f
o
r MiMiC
commit
|
commitdiff
|
tree
2018-11-20
M
.
Eric Irrgang
Bump gmxapi version numbe
r
for 2020 devel
o
p
m
ent
c
ycle
.
commit
|
commitdiff
|
tree
2018-11-12
Joe Jordan
Add coolquo
t
e
s
commit
|
commitdiff
|
tree
2018-09-17
Joe Jorda
n
R
efactor pdb2gmx
i
n
c
+
+
f
r
a
m
ework
commit
|
commitdiff
|
tree
2018-08-24
Jo
e
Jordan
change
s
ome char
to str
i
n
g in gmxp
r
ep
r
ocess
commit
|
commitdiff
|
tree
2018-08-07
M
.
Eric Irrgang
Add s
o
m
e
developer help to
Developer Guide
.
commit
|
commitdiff
|
tree
2018-07-30
Joe
J
ordan
r
e
m
ove
m
o
s
t debu
g
fl
a
gs from g
m
xpreproce
s
s
commit
|
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|
tree