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Reduce rounding errors in SETTLE
2016-08-27
Be
r
k Hess
R
e
duce roun
d
ing errors in SETTLE
commit
|
commitdiff
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tree
2016-07-31
Dav
i
d van der Spoel
Merge
"
Merge bran
c
h release-5-1 into
r
elease-201
6
"
.
.
.
commit
|
commitdiff
|
tree
2016-07-08
Vedran Miletić
Pr
i
nt working dir
b
efore command
l
ine
commit
|
commitdiff
|
tree
2016-07-08
D
avid van der Spoel
Mer
g
e
"Merge branch
r
elease-5-1 into release-2
0
1
6"
.
.
.
commit
|
commitdiff
|
tree
2016-07-08
Szilá
r
d Páll
U
s
er gu
i
de clarifications
commit
|
commitdiff
|
tree
2016-07-07
B
er
k
H
ess
R
elax pull PBC che
c
k
commit
|
commitdiff
|
tree
2016-07-03
Be
r
k Hess
Add grompp check for pull
g
roup
commit
|
commitdiff
|
tree
2016-06-26
B
er
k
Hess
Fix vsite bug with MPI+OpenMP
commit
|
commitdiff
|
tree
2016-06-21
Berk Hess
Fix bug with
f
bposr
e
s+MPI+Op
e
nM
P
commit
|
commitdiff
|
tree
2016-05-30
Berk Hess
Add grompp
che
c
k fo
r
un
b
ound atom
s
commit
|
commitdiff
|
tree
2016-05-08
Mark Abraham
Fix constants, u
n
its and conversi
o
n
f
actors
commit
|
commitdiff
|
tree
2015-12-09
Teemu
Murtola
S
p
lit
txtdump
.
*
,
part 1
commit
|
commitdiff
|
tree
2015-12-05
Mag
n
us
Lun
d
borg
Write f
o
rces and
v
eloci
t
ies to compressed TNG
.
commit
|
commitdiff
|
tree
2015-11-22
D
avid van der Spoe
l
C
l
eanups i
n
legacyhea
d
er/type
s
/commrec
.
h
commit
|
commitdiff
|
tree
2015-11-20
Mark Abraham
Split wal
l
cyc
l
e in
t
erface
commit
|
commitdiff
|
tree
2015-11-14
Berk
H
ess
Optimized the
b
onded t
h
r
e
a
d force
reduc
t
ion
commit
|
commitdiff
|
tree
2015-11-12
D
a
v
id van
d
er Spoel
Moved
c
opyrite
.
* to file
i
o from gmxlib and legac
y
hea
d
ers
.
commit
|
commitdiff
|
tree
2015-10-18
David van der S
p
oel
Moved pbc/cut
-
off relat
e
d utilities f
r
om typedefs to
.
.
.
commit
|
commitdiff
|
tree
2015-10-15
Berk Hess
Fixed nbnxn_4xN perfo
r
man
c
e regression
commit
|
commitdiff
|
tree
2015-10-07
Ber
k
H
e
ss
F
i
x bugs with intermol interactions and DD
commit
|
commitdiff
|
tree
2015-10-02
David van der Spoel
R
e
moved
s
i
mple
.
h from nb_
k
ernel_avx_
2
56_XX
commit
|
commitdiff
|
tree
2015-10-01
T
eemu Murtola
Enable
ti
m
e unit an
d
se
l
ectio
n
s in ICommandLineOptionsModule
commit
|
commitdiff
|
tree
2015-09-29
Mark Abraham
Cl
e
an up of tabl
e
s code
commit
|
commitdiff
|
tree
2015-09-29
M
ark Ab
r
a
h
am
Move t
a
bles
.
c to n
e
w module a
n
d C++
commit
|
commitdiff
|
tree
2015-09-22
D
a
vid van der
Spoel
Remove
d
four in
c
ludes from
l
egac
y
headers/typede
f
s
.
h
commit
|
commitdiff
|
tree
2015-07-29
Eri
k
Lindahl
Up
d
ate naming standa
r
ds to
a
void hungarian nota
t
ion
.
.
.
commit
|
commitdiff
|
tree
2014-09-22
Mark
Abraham
More quotes
commit
|
commitdiff
|
tree
2014-09-22
Erik Lindahl
M
ore quote
s
commit
|
commitdiff
|
tree
2014-09-19
Teemu
M
urtola
Ad
d
supp
o
rt for cumulative histograms
commit
|
commitdiff
|
tree
2014-06-13
Berk
H
ess
Made
s
hells work with the Verlet scheme
commit
|
commitdiff
|
tree
2014-06-12
B
e
rk
H
ess
M
a
de gmxche
c
k -rmsd work again with forces
commit
|
commitdiff
|
tree
2014-06-12
E
rik Lindahl
Ma
k
e sure genrestr
uses the
disre_
u
p2 par
a
me
t
er
commit
|
commitdiff
|
tree
2014-06-12
Erik Lin
d
ahl
Remo
v
ed undocumented -map and -
m
data options
from
g
_sham
.
commit
|
commitdiff
|
tree
2014-06-12
Erik
L
indahl
A
l
ways write o
u
t
put from genion
commit
|
commitdiff
|
tree
2014-06-11
Berk He
s
s
Mad
e
repl_e
x
time step
more
readable
commit
|
commitdiff
|
tree
2014-06-07
Teem
u
Murtola
Im
p
ro
v
e (Selection|FileNa
m
e)Opti
o
nManager
h
andling
commit
|
commitdiff
|
tree
2014-06-07
Teemu
M
urtola
Replac
e
all command
line parsing with
Options
commit
|
commitdiff
|
tree
2014-06-07
Teemu Murtol
a
Move residuetype h
a
ndling
t
o its ow
n
file
.
commit
|
commitdiff
|
tree
2014-06-07
Teemu
Murtola
R
emove support
f
or "ol
d
" index file form
a
t
commit
|
commitdiff
|
tree
2014-05-31
Magnus Lundborg
Bug fix in
t
he TNG library to improve re
a
ding
.
commit
|
commitdiff
|
tree
2014-05-18
Teemu Murtola
M
ove 3d
v
iew
.
* to programs/view/
commit
|
commitdiff
|
tree
2014-03-17
T
eemu M
u
rto
l
a
Upda
t
e manual an
a
lysi
s
sect
i
on
commit
|
commitdiff
|
tree
2014-02-21
N
ina Fisch
e
r
A
dded new amber99sb-ildn-
b
sc0 f
o
rce f
i
eld
.
commit
|
commitdiff
|
tree
2014-01-19
M
ark Abraham
C
l
e
an up a
f
ter g
m
xcpp
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|
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