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More documentation for key-value trees
2017-02-03
David
v
an der Spoel
Fi
x
es SEGV in
gmx
o
rder
.
commit
|
commitdiff
|
tree
2017-02-02
David van
d
e
r Spoel
Only print a
l
l dangli
n
g ato
m
s wit
h
grompp -v
commit
|
commitdiff
|
tree
2017-01-23
David van de
r
Spo
e
l
Ad
d
ed refe
r
ence for dih
e
dral function in OPL
S
.
commit
|
commitdiff
|
tree
2016-12-07
David
v
an
der Spoel
Coupl
e
o
f
new quote
s
commit
|
commitdiff
|
tree
2016-11-18
Davi
d
van de
r
Spoel
Add
e
d fi
r
st tests of bonded
force
f
unc
t
i
o
ns
.
commit
|
commitdiff
|
tree
2016-10-14
D
av
i
d
van der Spoel
Fixe
s
some memory leaks associated with test
i
ng appli
e
d
.
.
.
commit
|
commitdiff
|
tree
2016-10-07
David v
a
n d
e
r Spoel
Modu
l
a
r
ize ele
c
tric
field h
a
ndling
commit
|
commitdiff
|
tree
2016-09-27
D
a
vid v
a
n der
S
po
e
l
Fix
e
d scr
i
pt xplor2gmx
.
pl to
work w
i
th
G
M
XDATA
commit
|
commitdiff
|
tree
2016-09-26
David van
d
er Spoel
Fixes
i
ssue wi
t
h
R
elease b
u
ild
i
n
corre
l
a
tion functions
.
commit
|
commitdiff
|
tree
2016-09-20
Dav
i
d van d
e
r Sp
o
el
Ma
d
e corre
l
at
i
on
function r
o
utine
u
se std:
:
vector
commit
|
commitdiff
|
tree
2016-09-05
D
av
i
d v
a
n
de
r
Sp
o
e
l
M
e
r
ge "Merge branch rele
a
se-2016"
commit
|
commitdiff
|
tree
2016-08-24
David van der Spoel
Add
e
d documentation
for shell poten
t
ials
.
commit
|
commitdiff
|
tree
2016-08-03
David van der
S
poel
Three new quotes
.
commit
|
commitdiff
|
tree
2016-07-31
Davi
d
van d
e
r
S
poel
M
e
rge
"
M
er
g
e branch r
e
lease-
5
-1
i
nto release-201
6
"
.
.
.
commit
|
commitdiff
|
tree
2016-07-29
David va
n
der Spoel
F
i
x
e
s
incorrect
charges i
n
OPLS/AA-L
f
or HISD and HISE
commit
|
commitdiff
|
tree
2016-07-08
Dav
i
d v
a
n der
Spoel
M
e
rge "Merge b
r
anch release
-
5-1 in
t
o rel
e
as
e
-201
6
"
.
.
.
commit
|
commitdiff
|
tree
2016-07-08
David van d
e
r
Spoel
In
t
roduce f
a
t
al e
r
ror for too few
f
rames i
n
gmx dos
.
commit
|
commitdiff
|
tree
2016-06-27
David van der Sp
o
el
Made
gmx dos work
again
.
commit
|
commitdiff
|
tree
2016-06-22
David van der Spoel
Removed
s
p
u
r
i
ous r
_
ij in f
o
rce for
M
orse pote
n
tial
.
.
.
commit
|
commitdiff
|
tree
2016-05-08
David
van de
r
Spo
e
l
Modi
f
y lmfit
l
i
brary to avo
i
d cla
s
hes with ot
h
e
r
versions
.
commit
|
commitdiff
|
tree
2016-03-23
D
a
vid van
der Spoel
Removed srenew that wa
s
m
aking array smaller incorre
c
tly
.
commit
|
commitdiff
|
tree
2016-03-18
David van der Spoel
Fixed division
by zero in po
l
arize
.
commit
|
commitdiff
|
tree
2016-01-20
David van der Spoe
l
Couple
of new quotes
commit
|
commitdiff
|
tree
2016-01-07
D
a
vi
d
van der
S
p
oel
Made n
o
rmal mo
d
es work wi
t
h shells and
v
site
s
commit
|
commitdiff
|
tree
2015-11-24
David v
a
n der Spoel
Fixes
newly in
t
roduce
d
bug
in
mak
e
_ndx
.
commit
|
commitdiff
|
tree
2015-11-23
Dav
i
d
van der Spo
e
l
Moved
domdec
s
tructures
o
ut of
c
om
m
rec
.
h
.
commit
|
commitdiff
|
tree
2015-11-22
D
a
v
id van d
e
r Spoel
Cleanups in legacy
h
eader/types
/
commrec
.
h
commit
|
commitdiff
|
tree
2015-11-21
David van der Sp
o
el
Merg
e
d legacyhead
e
rs/types
/
qmmmr
e
c
.
h
i
n
to mdlib/qmmm
.
h
commit
|
commitdiff
|
tree
2015-11-21
David van der Spoel
Me
r
ged genborn
.
h from lega
c
yhea
d
ers/ty
p
es into
mdl
i
b
.
.
.
commit
|
commitdiff
|
tree
2015-11-20
D
avid va
n
der Sp
o
el
Mov
e
d legacyheaders/types/
g
ro
u
p
.
h to mdtyp
e
s
.
commit
|
commitdiff
|
tree
2015-11-20
David van d
e
r Sp
o
e
l
Merged legacyheaders/types/ns
.
h an
d
nblist
.
h
to mdty
p
es
.
.
.
commit
|
commitdiff
|
tree
2015-11-20
David van
d
er
Spoel
Combine enums
.
h and names*
.
commit
|
commitdiff
|
tree
2015-11-20
Dav
i
d van der Spo
e
l
Merged l
e
gacyhea
d
ers/nrnb
.
h
a
n
d
t
ypes/nr
n
b
.
h to gmxlib
.
commit
|
commitdiff
|
tree
2015-11-20
D
a
vid van der
Spoel
Moved
m
d
a
tom
.
h from
legacyhe
a
d
er/t
y
pes to mdt
y
pes
.
commit
|
commitdiff
|
tree
2015-11-20
Da
v
i
d van
der Spoe
l
Move
d
leg
a
cyhe
a
d
e
rs/typ
e
s/energy
.
h to
m
dtypes
.
commit
|
commitdiff
|
tree
2015-11-15
David van der S
p
oel
M
er
g
ed
l
egacy
h
ead
e
rs/type
s
/in
p
utrec
.
h i
n
t
o md
t
y
p
e
s
.
.
.
commit
|
commitdiff
|
tree
2015-11-15
Davi
d
va
n
der Spoel
Merged
l
egacyheaders/t
y
p
e
s
/
state
.
h into mdtypes/
s
tate
.
h
commit
|
commitdiff
|
tree
2015-11-13
D
avid v
a
n der Spoel
Replaced atom_id
b
y
int
.
commit
|
commitdiff
|
tree
2015-11-13
David van der Spoel
Moved genborn
.
h to mdlib
commit
|
commitdiff
|
tree
2015-11-12
David va
n
der Spo
e
l
Mo
v
ed
txtd
u
mp
.
* to fileio
.
commit
|
commitdiff
|
tree
2015-11-12
David van der
Spoel
Mo
v
ed copyrite
.
* to fil
e
io from gmxlib and
l
eg
a
cyheaders
.
commit
|
commitdiff
|
tree
2015-11-11
David
v
an der Spoel
Moved input
r
ec
.
* from g
m
xlib and legacyheaders to mdtypes
.
commit
|
commitdiff
|
tree
2015-11-10
David van
der Spoel
Removed legac
y
he
a
d
e
rs/typedefs
.
h
commit
|
commitdiff
|
tree
2015-11-03
David v
a
n der Sp
o
el
M
oved df_hi
s
tory u
t
il
i
t
y
r
ou
t
ines from typedef
s
to
.
.
.
commit
|
commitdiff
|
tree
2015-11-01
Davi
d
va
n
der
Spo
e
l
Re
p
laced NOTSET from
t
y
pedefs
.
h
by l
o
cal solutions
.
commit
|
commitdiff
|
tree
2015-10-23
David van d
e
r Spoel
Rem
o
v
e
d e
n
er
g
yhistory
code
f
rom typedefs to a se
p
arate
.
.
.
commit
|
commitdiff
|
tree
2015-10-18
Dav
i
d van der Spoel
M
oved
p
bc
/
cut-off rel
a
te
d
u
t
ilit
i
es
from typedefs to
.
.
.
commit
|
commitdiff
|
tree
2015-10-15
D
a
vid van der
S
poe
l
Free
d
m
e
mory in legacy st
a
t
i
stics routines
.
commit
|
commitdiff
|
tree
2015-10-03
David van
der
Spo
e
l
Removed simple
.
h
commit
|
commitdiff
|
tree
2015-10-02
David van der Spoel
Rem
o
ved
s
imple
.
h f
r
om nb_
k
ernel_ss
e
4_1_X
X
commit
|
commitdiff
|
tree
2015-10-02
David van der Spoel
Removed s
i
mple
.
h from nb_k
e
rn
e
l
_sse
2
_XX
commit
|
commitdiff
|
tree
2015-10-02
David v
a
n de
r
S
poel
Removed sim
p
le
.
h from nb_kernel_c an
d
nb_kernel
_
sparc6
4
_hpc
.
.
.
commit
|
commitdiff
|
tree
2015-10-02
David van d
e
r Spoel
Removed
include simple
.
h from nb_kernel_avx
_
128_f
m
a_XX
commit
|
commitdiff
|
tree
2015-10-02
David van der Spo
e
l
R
emoved s
i
mple
.
h from nb_kernel_avx_256_XX
commit
|
commitdiff
|
tree
2015-10-02
David van
der Spoel
Removed output
_
env_t,
n
o
w
usi
n
g
gmx_output_env_t *
.
.
.
commit
|
commitdiff
|
tree
2015-10-01
D
a
v
id van der Spoel
R
e
moved type
s
/nrnb
.
h from
t
ypedefs
.
h
.
commit
|
commitdiff
|
tree
2015-09-30
David van der Spo
e
l
Removed types/nblist
.
h and types/nsgrid
.
h from t
y
pedefs
.
h
commit
|
commitdiff
|
tree
2015-09-30
David
van der S
p
oel
Remove
d
types
/
mdatom
.
h from typedefs
.
h
commit
|
commitdiff
|
tree
2015-09-29
Davi
d
van der S
p
oel
Remo
v
ed typ
e
s
/inputrec
.
h from ty
p
e
d
efs
.
h an
d
re
l
ete
d
.
.
.
commit
|
commitdiff
|
tree
2015-09-29
Da
v
id van der Spoel
F
i
xes bug in th
e
c
ompu
t
a
t
ion
of Coefficient of Therm
a
l
.
.
.
commit
|
commitdiff
|
tree
2015-09-27
David van der Spoe
l
Removed types/forcerec
.
h from typedefs
.
h
commit
|
commitdiff
|
tree
2015-09-25
D
avid van der Spoel
Rem
o
ve
d
incl
u
d
e
of types/ifun
c
.
h from
t
yp
e
defs
.
h
commit
|
commitdiff
|
tree
2015-09-22
David v
a
n der Spoel
Removed four includ
e
s
from
legacyheaders/typedefs
.
h
commit
|
commitdiff
|
tree
2015-09-22
D
a
v
i
d v
a
n der Spoel
R
emoved legacyhea
d
ers/types/c
o
mmr
e
c_fwd
.
h from
t
ypedef
.
h
commit
|
commitdiff
|
tree
2015-09-10
D
avid van der Spo
e
l
Moved content from mdr
u
n
.
h
to separate heade
r
s
.
commit
|
commitdiff
|
tree
2015-09-10
David van der S
p
oel
Remo
v
ed <
s
ys/ty
p
es
.
h
>
and "types
/
constr
.
h
"
fro
m
t
y
pedefs
commit
|
commitdiff
|
tree
2015-09-09
David van der Sp
o
el
R
emo
v
ed fileio/tr
x
.
h
f
rom typ
e
defs
.
h
commit
|
commitdiff
|
tree
2015-09-08
David
v
an der Sp
o
e
l
Mo
v
ed functi
o
n
s
o
p
erating on forcerec
t
o sepa
r
a
t
e header
.
commit
|
commitdiff
|
tree
2015-08-28
David v
a
n
d
e
r Spoe
l
A
d
de
d
energy
(
edr) file type to Op
t
io
n
s hea
d
ers
.
commit
|
commitdiff
|
tree
2015-08-28
D
a
vid van der
Spoel
Added addition
a
l con
s
tructor t
o
St
r
ingS
t
rea
m
c
l
ass
.
.
.
commit
|
commitdiff
|
tree
2015-08-03
David van
der Spoel
Ma
d
e
out
p
ut from dumping neigh
t
borlis
t
s easier
t
o read
.
commit
|
commitdiff
|
tree
2015-07-31
Davi
d
van der
Spoel
Change initi
a
l
par
a
met
e
rs
f
o
r
t
e
s
ting expfit
.
commit
|
commitdiff
|
tree
2015-07-29
Da
v
id va
n
d
e
r Spo
e
l
Code for checking xvg files in
te
s
tutils
.
commit
|
commitdiff
|
tree
2015-04-17
David van
d
er Spoel
U
p
dated
e
xponential
f
itti
n
g to make
it robust
.
commit
|
commitdiff
|
tree
2015-04-09
David van d
e
r Spoel
Cla
r
ified comments for t
i
me-dependent electr
i
c fields
.
commit
|
commitdiff
|
tree
2015-04-08
D
avid v
a
n der Spoel
Fixed incorrect output of gb_
a
l
gorith as
s
a_algorithm
.
commit
|
commitdiff
|
tree
2015-03-02
David van der Spoel
Updated documentation for elec
t
ric fiel
d
s
.
commit
|
commitdiff
|
tree
2014-12-13
David van der Spoel
Four new quotes from
around
t
he world
.
commit
|
commitdiff
|
tree
2014-11-28
David van der
S
poel
F
i
x
e
s recently int
r
o
duced bug
i
n g
m
x analyze
.
commit
|
commitdiff
|
tree
2014-11-24
David van
der Spoel
Ad
d
ed warnings for
e
wald-geo
m
e
try and surfa
c
e-epsilon
commit
|
commitdiff
|
tree
2014-10-28
David
v
a
n der Spoel
Eve
n
more
refreshing quotes
.
commit
|
commitdiff
|
tree
2014-10-14
Dav
i
d
van der Spoel
Reor
g
aniz
i
ng analy
s
i
s
of c
o
r
r
ela
t
io
n
functions
.
commit
|
commitdiff
|
tree
2014-09-23
David van der
S
poel
Fixes pot
e
ntial bug in
n
e
i
g
h
borsear
c
hing
.
commit
|
commitdiff
|
tree
2014-09-17
David van
d
er S
p
oel
Merge r
e
l
e
ase
-
5
-0
i
nt
o
master
commit
|
commitdiff
|
tree
2014-09-10
David v
a
n der Spoel
R
e
move
.
tp
a
,
.
tpb,
.
tpx,
.
t
r
j files
.
Part o
f
#1500
.
commit
|
commitdiff
|
tree
2014-08-30
David
va
n
d
e
r Sp
o
el
Fi
x
e
s issue with
v
s
iten and verlet buffers
.
commit
|
commitdiff
|
tree
2014-07-05
D
a
v
i
d
va
n
d
er Sp
o
el
Fixed inco
n
sistency i
n
blo
c
ka han
d
ling
.
commit
|
commitdiff
|
tree
2014-06-29
David van der
Spoel
F
i
xe
s
#1532, S
E
GV in g_curr
e
nt
.
commit
|
commitdiff
|
tree
2014-06-25
David van de
r
Spoel
Added
c
heck
for
d
o
main decom
p
osi
t
ion
a
nd shells
.
commit
|
commitdiff
|
tree
2014-06-24
David van der
S
poel
Ad
d
ed
che
c
k in
g
rompp for shells
and inputrec issu
e
s
.
commit
|
commitdiff
|
tree
2014-06-22
Da
v
id van de
r
Spoel
Imp
l
em
e
n
ted fatal error f
o
r nstcalce
n
e
rg
y
!=1 with s
h
ell
s
.
commit
|
commitdiff
|
tree
2014-06-13
Da
v
id van der Spoe
l
F
ix mem
o
r
y
-usage erro
r
in g_chi
commit
|
commitdiff
|
tree
2014-06-11
Davi
d
van der Spoel
Fixe
s
bug where -e and -dt flags did not wo
r
k an
y
more
.
commit
|
commitdiff
|
tree
2014-06-07
David van
d
er Spoel
M
erge "Merge r
e
l
ease
-
5-0 into master"
commit
|
commitdiff
|
tree
2014-06-07
Da
v
id v
a
n der Spo
e
l
M
e
rg
e
release-5-0 int
o
ma
s
ter
commit
|
commitdiff
|
tree
2014-06-02
David van d
e
r S
p
oel
Fixed wrong jou
r
nal
r
eference in manual
commit
|
commitdiff
|
tree
2014-05-31
D
a
vid van
d
er Spoel
Permit trjconv to r
e
ad and write veloci
t
ies with TNG
.
.
.
commit
|
commitdiff
|
tree
2014-05-16
David van der Spo
e
l
Fix
e
s a complicated bu
g
in g_anaeig
.
commit
|
commitdiff
|
tree
2014-05-15
Davi
d
v
a
n der Spoel
Added cmake pr
o
filin
g
support
commit
|
commitdiff
|
tree
2014-04-02
Da
v
i
d
v
an der Spoel
R
e
mo
v
ed pos
s
ibility of compiling with GSL
.
commit
|
commitdiff
|
tree
next