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Change acceptable precision in minimizer test
2018-10-03
Paul Bauer
Change acceptable precision in
m
i
n
im
i
zer test
commit
|
commitdiff
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tree
2018-10-03
M
.
Eric Irrgan
g
Com
b
ine private sections o
f
Mdrunner
defin
i
tion
.
commit
|
commitdiff
|
tree
2018-09-27
Ber
k
H
e
s
s
Move ma
x
Refe
r
enc
e
Tempera
t
u
re() to inputrec
commit
|
commitdiff
|
tree
2018-09-27
B
e
rk H
e
s
s
I
m
prove
u
p
date gr
o
u
p radi
i
commit
|
commitdiff
|
tree
2018-09-27
Berk Hess
Reorganize
R
Vec s
c
aling
functi
o
ns
commit
|
commitdiff
|
tree
2018-09-26
Berk He
s
s
Support
a
tom groups i
n
nbnxn_s
e
a
r
ch
commit
|
commitdiff
|
tree
2018-09-21
Pas
c
al Merz
Make CGL
O
_CHECK_N
U
M
BER_O
F
_
B
ONDE
D
_INTERACTIONS req
u
ire
.
.
.
commit
|
commitdiff
|
tree
2018-09-20
Paul Bauer
S
ep
a
r
a
te
methods to create l
o
caltop and t_
t
opology
commit
|
commitdiff
|
tree
2018-09-19
M
.
Eric I
r
r
g
ang
Change names of gmx
a
p
i::Ve
r
s
i
on
f
u
nctions
.
commit
|
commitdiff
|
tree
2018-09-14
Paul Baue
r
Remov
e
LaTeX file
wr
i
ting from
gmx check
commit
|
commitdiff
|
tree
2018-09-13
Ma
r
k Abraham
Eliminate main
.
h
commit
|
commitdiff
|
tree
2018-09-07
Mark A
b
raham
Separat
e
simulation database
u
s
e
d in tests
commit
|
commitdiff
|
tree
2018-09-05
M
.
Eric Irrgang
Adj
u
st loader pa
t
h resolution on Mac
O
S
X
.
commit
|
commitdiff
|
tree
2018-09-05
Mark Abr
a
ham
Be quieter
when failing to
d
e
tec
t
G
P
Us
commit
|
commitdiff
|
tree
2018-09-05
Pa
u
l B
a
uer
Impro
v
e
stability of parall
e
l doc
u
menta
t
i
o
n build
commit
|
commitdiff
|
tree
2018-09-03
Paul Bauer
Fix error in
d
oc
u
m
entatio
n
build
commit
|
commitdiff
|
tree
2018-09-03
Rola
n
d
Schulz
Reduce
d
uplicat
i
on in gpu
_
utils
commit
|
commitdiff
|
tree
2018-08-28
Paul Bauer
Fi
x
do
c
um
e
ntation bui
l
d
w
ithou
t
i
m
a
ge
m
ag
i
ck
commit
|
commitdiff
|
tree
2018-08-23
Paul Ba
u
e
r
U
pdate to prepare for 2018
.
4 p
o
int
r
el
e
ase
commit
|
commitdiff
|
tree
2018-08-23
Paul Bauer
V
e
rsion
2018
.
3
commit
|
commitdiff
|
tree
2018-08-22
M
a
rk Abraham
P
e
rmi
t
PM
E
on G
P
Us only
f
or dynami
c
al integrators
commit
|
commitdiff
|
tree
2018-08-21
Berk Hess
Ensu
r
e domains are
l
arge enough for atom motion
commit
|
commitdiff
|
tree
2018-08-01
Paul Ba
u
er
F
i
x -skip option
fo
r
gmx
r
m
s
commit
|
commitdiff
|
tree
2018-07-24
Pa
u
l Bau
e
r
Cha
n
ge m
a
nual sect
i
o
n
o
n
restarts
w
/
o
check
p
oin
t
commit
|
commitdiff
|
tree
2018-06-08
Paul Bau
e
r
Fix gmx solvate with multiple solvent molecule types
commit
|
commitdiff
|
tree
2018-05-30
Paul Bauer
Disallow
u
se o
f
empty box information
i
n
s
ol
v
ent files
commit
|
commitdiff
|
tree
2018-04-26
Pa
u
l Bauer
Spl
i
t up
t
opolog
y
se
c
t
ion
i
n
manu
a
l
commit
|
commitdiff
|
tree
2018-04-26
Pa
u
l Bauer
Split up algor
i
thms
manua
l
page
commit
|
commitdiff
|
tree
2018-04-18
Pau
l
Bauer
Re
m
ove obsolete varia
b
le prec g
r
o file output
commit
|
commitdiff
|
tree
2017-12-19
Pau
l
B
a
u
e
r
R
e
moved -skip option f
r
om g
m
x
e
n
ergy
commit
|
commitdiff
|
tree
2017-12-11
Pa
u
l Bauer
Fewer messag
e
s when -c
p
i
file is not present
commit
|
commitdiff
|
tree
2017-12-08
Paul
Bauer
Ad
d
information regarding xlc compiler
commit
|
commitdiff
|
tree