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Use random water removal in gmx solvate
2019-06-27
Kevin Boyd
Us
e
r
a
n
dom wa
t
e
r rem
o
val i
n
gmx
s
olvate
commit
|
commitdiff
|
tree
2019-06-20
Ber
k
Hess
Remove u
n
necessar
y
#if GMX_MPI in pme co
d
e
commit
|
commitdiff
|
tree
2019-03-01
Szi
l
árd P
á
ll
Clar
i
fy force buffe
r
s
e
tup code in do_force
commit
|
commitdiff
|
tree
2019-02-27
Mark Abraham
R
emove minor broken
fu
n
ctio
n
ality in gmx bar
commit
|
commitdiff
|
tree
2019-02-27
Berk Hess
Collect
dispersion
c
orrection code
commit
|
commitdiff
|
tree
2019-02-21
Paul
Bauer
Re
f
actor t
_
molinfo to MoleculeInfor
m
at
i
on
c
lass
commit
|
commitdiff
|
tree
2019-01-30
Szilárd Páll
F
ix double-increment o
f
GPU N
B
l
aunch sub
c
ounter
commit
|
commitdiff
|
tree
2018-11-08
P
a
ul Bauer
Give error
whe
n
rerun w
i
th identical file names
commit
|
commitdiff
|
tree
2018-11-08
Berk Hess
Fix bug with DD for dim
s
without PB
C
commit
|
commitdiff
|
tree
2018-11-01
Paul Bauer
Properl
y
defin
e
B
r
o
mi
n
e
in amber forcefields
commit
|
commitdiff
|
tree
2018-10-23
Joe
J
ordan
P
r
oper
l
y at
t
ribute work
and use correct da
t
es for bi
n
a
r
yinf
o
.
.
.
commit
|
commitdiff
|
tree
2018-09-25
Magnu
s
Lundborg
Add m
a
rgin as input
to pullGroupObeysPbcRe
s
t
rictions
commit
|
commitdiff
|
tree
2018-09-21
Ma
g
n
us Lund
b
o
r
g
F
i
x
es a bug in pull grou
p
size calculation
commit
|
commitdiff
|
tree
2018-09-13
Roland Schulz
Remove useless comments
commit
|
commitdiff
|
tree
2018-09-07
Rola
n
d S
c
hulz
Simplify All
o
cator
commit
|
commitdiff
|
tree
2018-09-03
P
a
ul Ba
u
er
Allow docum
e
ntatio
n
t
o
build in par
a
l
lel
commit
|
commitdiff
|
tree
2017-10-03
Magn
u
s
Lundb
o
rg
Write atom masses
a
n
d
pa
r
tia
l
cha
r
ges
t
o
TNG
commit
|
commitdiff
|
tree
2015-11-25
Magnus Lu
n
d
borg
U
s
e
l
ocal v
a
riables
i
nstead
of those in
*
i
r
.
commit
|
commitdiff
|
tree
2015-06-12
Magnus Lundborg
TNG
v
ersion
1
.
7
.
6
commit
|
commitdiff
|
tree
2014-07-01
Teemu Murtola
A
d
j
ust include directory o
r
der for some
c
o
rner cases
commit
|
commitdiff
|
tree
2014-03-01
M
a
gnus Lundbo
r
g
Bu
m
ped TNG
t
o latest ver
s
i
on
.
commit
|
commitdiff
|
tree
2014-02-13
M
ag
n
us Lundborg
One mo
r
e bump of the TNG ver
s
io
n
.
commit
|
commitdiff
|
tree
2014-02-12
M
agn
u
s L
u
ndborg
E
nable TNG builds on Windows by d
e
fault
.
commit
|
commitdiff
|
tree
2014-02-12
Magnus Lundbo
r
g
Bumpe
d
TNG to latest
v
e
rsion
.
commit
|
commitdiff
|
tree
2013-09-02
M
agnus
Lundborg
Set
upper cas
e
of FFTW vari
a
ble at the rig
h
t place
.
commit
|
commitdiff
|
tree
2013-04-29
Magnus
L
undborg
Fixes "Function type U-B not
i
m
p
l
emented in ip_pert
.
"
commit
|
commitdiff
|
tree