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Moved df_history utility routines from typedefs to new file.
2015-11-03
Dav
i
d
van der Spo
e
l
Moved
df_history utility routines from t
y
p
e
defs to
.
.
.
commit
|
commitdiff
|
tree
2015-11-01
Da
v
i
d
van d
e
r Spoel
R
e
place
d
NOTSET from typedefs
.
h by
local solutions
.
commit
|
commitdiff
|
tree
2015-10-23
David va
n
der Spoel
Removed energyhistory code from
t
y
pe
d
efs to a separate
.
.
.
commit
|
commitdiff
|
tree
2015-10-18
David van der Sp
o
el
M
oved pbc/cut
-
off rela
t
ed utilities
f
r
o
m typedefs to
.
.
.
commit
|
commitdiff
|
tree
2015-10-15
David van der Spoel
F
r
eed memory
i
n legacy statistics routi
n
e
s
.
commit
|
commitdiff
|
tree
2015-10-03
David van der Spoel
Removed s
i
mple
.
h
commit
|
commitdiff
|
tree
2015-10-02
David van der Spoel
Removed simple
.
h
from nb_kernel_sse4_1_X
X
commit
|
commitdiff
|
tree
2015-10-02
Dav
i
d van d
e
r Spoel
R
emoved simp
l
e
.
h
f
rom nb_kernel_sse2_X
X
commit
|
commitdiff
|
tree
2015-10-02
D
avid van de
r
S
poel
Re
m
oved si
m
pl
e
.
h
f
rom nb
_
kernel_c an
d
nb
_
k
ern
e
l_sparc
6
4_
h
pc
.
.
.
commit
|
commitdiff
|
tree
2015-10-02
David
van der
S
poel
Removed include simp
l
e
.
h from nb
_
kernel_avx_128_fma_XX
commit
|
commitdiff
|
tree
2015-10-02
David v
a
n
de
r
Sp
o
el
Rem
o
ve
d
s
imple
.
h from nb_
k
ernel_avx_256_XX
commit
|
commitdiff
|
tree
2015-10-02
David van der Spoel
Re
m
oved outp
u
t
_env_t, now usin
g
g
m
x_output_
e
nv_t *
.
.
.
commit
|
commitdiff
|
tree
2015-10-01
Davi
d
v
a
n der Spoel
Rem
o
ve
d
types/nrnb
.
h from typed
e
fs
.
h
.
commit
|
commitdiff
|
tree
2015-09-30
David van der
Spoel
Removed
t
yp
e
s/nblist
.
h
and
t
y
pes/nsgri
d
.
h
f
rom typedefs
.
h
commit
|
commitdiff
|
tree
2015-09-30
David van der Spoel
Removed types/m
d
atom
.
h
from
t
ypede
f
s
.
h
commit
|
commitdiff
|
tree
2015-09-29
D
avid van der
S
p
o
e
l
Removed types/input
r
e
c
.
h from typedefs
.
h and releted
.
.
.
commit
|
commitdiff
|
tree
2015-09-29
David van der Spoel
Fixes bu
g
in t
h
e compu
t
at
i
on of Coefficient
o
f Therma
l
.
.
.
commit
|
commitdiff
|
tree
2015-09-27
David van der
S
poel
Remo
v
ed type
s
/fo
r
cerec
.
h from
typedefs
.
h
commit
|
commitdiff
|
tree
2015-09-25
Da
v
i
d van der Spoel
Removed i
n
c
lude of types/ifunc
.
h fro
m
t
yp
e
defs
.
h
commit
|
commitdiff
|
tree
2015-09-22
David
van der
S
poel
Removed four includes from
l
e
gacyheaders/typedefs
.
h
commit
|
commitdiff
|
tree
2015-09-22
D
avid va
n
d
e
r
Spoe
l
Re
m
ov
e
d l
e
gacy
h
ea
d
ers/types/commrec_
f
wd
.
h
from ty
p
edef
.
h
commit
|
commitdiff
|
tree
2015-09-10
David van der Spoel
Moved content
f
rom mdrun
.
h to
separate
he
a
ders
.
commit
|
commitdiff
|
tree
2015-09-10
David
van
d
er Spoel
Removed <sys/types
.
h> and "type
s
/constr
.
h"
f
rom typedefs
commit
|
commitdiff
|
tree
2015-09-09
D
a
v
i
d
van der Spoel
R
e
moved fil
e
i
o
/t
r
x
.
h from typedefs
.
h
commit
|
commitdiff
|
tree
2015-09-08
David
v
an der Spo
e
l
Moved fun
c
tions o
p
er
a
ting
o
n
forcerec to
s
e
para
t
e
h
e
a
d
er
.
commit
|
commitdiff
|
tree
2015-08-28
Dav
i
d van der S
p
oel
Ad
d
ed ener
g
y (edr) fil
e
t
y
pe to Options headers
.
commit
|
commitdiff
|
tree
2015-08-28
David
van der Spoel
Added additional c
o
nstructor to Str
i
ngStream
class
.
.
.
commit
|
commitdiff
|
tree
2015-08-03
Da
v
id van der Spoel
Made output from dumpi
n
g neightborlists easier t
o
read
.
commit
|
commitdiff
|
tree
2015-07-31
Davi
d
v
a
n der Spoe
l
Change ini
t
ial parameters for t
e
s
ting ex
p
fit
.
commit
|
commitdiff
|
tree
2015-07-29
David van der
S
p
oel
Code for c
h
eck
i
ng xvg files i
n
testutils
.
commit
|
commitdiff
|
tree
2015-04-17
David van der Sp
o
e
l
U
pdated e
x
p
o
n
ential f
i
tting to make it robust
.
commit
|
commitdiff
|
tree
2015-04-09
David van de
r
Spoel
Clari
f
ied comments
f
or time-d
e
p
endent el
e
c
t
ric fi
e
lds
.
commit
|
commitdiff
|
tree
2015-04-08
D
avid van der Spoel
Fixed incorrect o
u
tp
u
t o
f
gb_alg
o
rith as s
a
_algorithm
.
commit
|
commitdiff
|
tree
2015-03-02
David van der Spoel
Updated d
o
cumentation for electric fields
.
commit
|
commitdiff
|
tree
2014-12-13
David van der Spo
e
l
Four new
q
uotes
f
rom around the w
o
rld
.
commit
|
commitdiff
|
tree
2014-11-28
D
a
v
i
d va
n
der Spoel
Fix
e
s recently in
t
roduced bug in
gmx a
n
al
y
ze
.
commit
|
commitdiff
|
tree
2014-11-24
David va
n
der S
p
oel
A
dded warnings for ewald-geomet
r
y and surf
a
c
e-
e
psilon
commit
|
commitdiff
|
tree
2014-10-28
David van de
r
Spoel
Even more refreshing quotes
.
commit
|
commitdiff
|
tree
2014-10-14
D
avid van der Spoel
Reorganizing analysis of corr
e
lation functions
.
commit
|
commitdiff
|
tree
2014-09-23
D
av
i
d v
a
n d
e
r
Spoel
Fixes potential bug in neig
h
borsearching
.
commit
|
commitdiff
|
tree
2014-09-17
David van der Spoel
Merge release-5-0 into master
commit
|
commitdiff
|
tree
2014-09-10
D
a
v
id
van der S
p
oel
R
emo
v
e
.
t
pa,
.
tp
b
,
.
tpx,
.
trj files
.
P
art of #1500
.
commit
|
commitdiff
|
tree
2014-08-30
Dav
i
d
v
an
der Spoel
F
ixe
s
i
ssue with
v
site
n
a
n
d
v
e
r
let buffers
.
commit
|
commitdiff
|
tree
2014-07-05
Dav
i
d van de
r
S
p
oel
Fixed inconsis
t
en
c
y in blocka handling
.
commit
|
commitdiff
|
tree
2014-06-29
David van d
e
r
S
p
oel
Fixes #1532, SEGV in
g
_
cu
r
rent
.
commit
|
commitdiff
|
tree
2014-06-25
Da
v
id van der Spoel
Adde
d
check
f
o
r d
o
ma
i
n
decomp
o
s
i
tion
and sh
e
lls
.
commit
|
commitdiff
|
tree
2014-06-24
David van de
r
Spoel
Added check in g
r
om
p
p for shells
a
n
d inp
u
trec issues
.
commit
|
commitdiff
|
tree
2014-06-22
David
v
a
n der Spoel
Implemen
t
e
d fatal error
for nstca
l
cenergy!
=
1 wit
h
shells
.
commit
|
commitdiff
|
tree
2014-06-13
David van der Sp
o
el
Fix memory-usage e
r
ror in g_chi
commit
|
commitdiff
|
tree
2014-06-11
David van der Spoel
F
ixes b
u
g where -e and -dt f
l
ags did
n
o
t work anymo
r
e
.
commit
|
commitdiff
|
tree
2014-06-07
David va
n
der Spoel
Me
r
ge "Merge release-5-0
i
nto
m
aster"
commit
|
commitdiff
|
tree
2014-06-07
David van der S
p
oel
M
e
rge r
e
lease-5-0
into master
commit
|
commitdiff
|
tree
2014-06-02
David van der S
p
oe
l
Fixed wrong journal reference in
manual
commit
|
commitdiff
|
tree
2014-05-31
David van
der
S
p
o
el
Permit trjconv to rea
d
and wr
i
te ve
l
ocities wit
h
TNG
.
.
.
commit
|
commitdiff
|
tree
2014-05-16
David van
der Spoel
Fi
x
es
a complicated bu
g
in g_a
n
a
e
ig
.
commit
|
commitdiff
|
tree
2014-05-15
Da
v
id van de
r
S
poel
Add
e
d
cm
a
ke profiling s
u
pport
commit
|
commitdiff
|
tree
2014-04-02
Da
v
i
d
v
an der Spoel
Removed
possibilit
y
o
f
compil
i
ng with GSL
.
commit
|
commitdiff
|
tree
2014-03-31
David
v
a
n der
Spoe
l
Fixed compilation iss
u
e in fgrid
.
cpp due to int/en
u
m
commit
|
commitdiff
|
tree
2014-03-06
David van der Sp
o
el
Six
n
e
w quotes from classic literatu
r
e
.
commit
|
commitdiff
|
tree
2014-02-11
D
a
v
i
d van der Spoel
Fixed anot
h
er vmdio issue
.
commit
|
commitdiff
|
tree
2014-02-10
D
a
vid
v
an
der S
p
o
el
Moved co
n
ditiona
l
cmak
e
code for
v
mdio
.
commit
|
commitdiff
|
tree
2014-01-28
Davi
d
v
an der Spoel
M
o
v
e
d
random n
u
m
be
r
generat
o
r code
to separate dir
.
commit
|
commitdiff
|
tree
2014-01-18
D
avid van der S
p
oel
This pat
c
h m
o
ves
t
h
e
st
a
tistics libra
r
y t
o
i
ts ow
n
.
.
.
commit
|
commitdiff
|
tree
2014-01-17
D
a
vid van
d
e
r
Spoel
This patch
m
oves prep
r
o
ce
s
sing
h
eaders to gmx
p
reprocess
commit
|
commitdiff
|
tree
2014-01-15
Da
v
id van der Sp
o
e
l
This patch moves the nrama
.
[
ch] to the gmxana
di
r
.
commit
|
commitdiff
|
tree
2014-01-13
David van d
e
r Spo
e
l
Cleaned up list of GR
O
MA
C
S authors
commit
|
commitdiff
|
tree
2014-01-09
David
van
der Spoel
Fixed
p
r
ecision in thermal ex
p
ansion coefficient calc
.
commit
|
commitdiff
|
tree
2013-12-23
David van der Spoel
Fi
x
e
d compila
t
ion i
s
s
u
e
d
u
e
t
o
g
c
c
4
.
8
commit
|
commitdiff
|
tree
2013-12-21
David van d
e
r
Sp
o
el
M
o
re Nob
e
l
quotes and others
commit
|
commitdiff
|
tree
2013-11-07
D
a
vid v
a
n der Spoel
12 new quotes
commit
|
commitdiff
|
tree
2013-09-30
David van der
Spoel
Chang
e
nam
e
o
f
gmxdump to dump and gmxcheck
t
o c
h
ec
k
commit
|
commitdiff
|
tree
2013-09-29
David
v
an der Spoel
Fixes bug in processing virtua
l
_sitesn in grompp
.
commit
|
commitdiff
|
tree
2013-09-26
David v
a
n
der Spoel
Made MW of
t
he V
s
i
te particle type
.
commit
|
commitdiff
|
tree
2013-09-21
Da
v
id van der S
p
oel
Mo
v
ed n
g
mx to C++, re
n
a
m
e
d
it to view
.
commit
|
commitdiff
|
tree
2013-08-30
Dav
i
d van
d
er
Spoel
U
p
dated
g_cluster
commit
|
commitdiff
|
tree
2013-07-24
Davi
d
v
an der Spoel
Fixes #1312 un
i
n
i
tial
i
zed err
o
r
i
n g_enemat
.
commit
|
commitdiff
|
tree
2013-07-17
David
v
an
d
e
r
Spoel
Ad
d
ed c
i
ta
t
io
n
to free
volu
m
e pa
p
er
.
commit
|
commitdiff
|
tree
2013-06-14
David van der Spoel
New
a
nalys
i
s tool to com
p
u
te the
free volu
m
e and total
.
.
.
commit
|
commitdiff
|
tree
2013-05-30
Dav
i
d van der Spoel
Fi
x
es #1194 error
reading 4
.
5
.
5 tpr
fil
e
s with dihres
commit
|
commitdiff
|
tree
2013-05-16
David van der Spoel
Fixed
two compilatio
n
iss
u
es
.
commit
|
commitdiff
|
tree
2013-05-02
Da
v
id van der
S
poel
Fi
x
es #1238
g
_hydorder
does not
c
a
l
l set
_
pb
c
.
commit
|
commitdiff
|
tree
2013-05-01
David
v
an der Spo
e
l
M
e
rge "Updated
source
f
or Van de
r
Waa
l
s
radii
.
"
commit
|
commitdiff
|
tree
2013-04-25
David van der Spoel
Updated source for Van der
Wa
a
ls
r
a
d
ii
.
commit
|
commitdiff
|
tree
2013-04-16
David van der Spoe
l
Merge "correcte
d
gro
m
pp rvdw charge-grou
p
radii check
.
.
.
commit
|
commitdiff
|
tree
2013-04-13
Dav
i
d van
der Sp
o
el
Merge "
a
d
d
ed mdrun check for
V
erlet+perturb
e
d atoms
.
.
.
commit
|
commitdiff
|
tree
2013-04-12
D
avid van der Sp
o
el
Mer
g
e
"Add histog
r
am
outpu
t
for 'gmx gang
l
e'
.
"
commit
|
commitdiff
|
tree
2013-03-07
David
van der Spo
e
l
F
i
xes #1183 PBC bug in g_mindi
s
t
commit
|
commitdiff
|
tree
2013-02-15
David
v
an der Spo
e
l
Merge "Fixed an initialization issu
e
in gmx_dipoles
.
.
.
commit
|
commitdiff
|
tree
2013-02-13
D
a
vid van der Spoel
Pla
i
n text quotes
.
commit
|
commitdiff
|
tree
2013-01-14
Da
v
i
d v
a
n der Sp
o
el
Merge "Fixing trjconv -
s
ub
"
into release-4-
5
-
patc
h
es
commit
|
commitdiff
|
tree
2013-01-14
David van de
r
Spo
e
l
Merge "Noti
n
g that and
w
h
y
gmxdump -s
-sy
s
is broken
.
.
.
commit
|
commitdiff
|
tree
2013-01-11
Davi
d
van der Spoel
Fi
x
es #994 confusi
o
n in atomprop
.
commit
|
commitdiff
|
tree
2013-01-07
Da
v
id van der
S
p
o
e
l
Merge
"
Remove
d
refere
n
c
e to nonexistent
f
ile i
n
g_helix
.
.
.
commit
|
commitdiff
|
tree
2012-11-27
D
a
vid van
der Spoel
Merge "
M
erge
r
elea
s
e-4-5-patches into re
l
eas
e
-4-6"
.
.
.
commit
|
commitdiff
|
tree
2012-11-26
David van der Spoel
F
i
xes #1035 NaN in g_cluster output
.
commit
|
commitdiff
|
tree
2012-11-20
D
avid van d
e
r S
p
oel
F
i
xes
b
ug
in g_hbond that makes
it pro
d
u
c
e fatal err
o
r
.
commit
|
commitdiff
|
tree
2012-11-17
David van de
r
Sp
o
el
M
e
rge "Added grompp warn
i
ng" into
release-4-6
commit
|
commitdiff
|
tree
2012-11-17
D
a
vid va
n
der
Spoel
Merge "Remove rest of the xml
suppo
r
t" in
t
o relea
s
e
-4-6
commit
|
commitdiff
|
tree
2012-11-16
David v
a
n der
Spoel
Merge "R
e
moves unuse
d
fi
l
es" into release-4-6
commit
|
commitdiff
|
tree
2012-11-12
Dav
i
d van
de
r
Spoel
Fixes #1020
o
pt
i
ons in g
_
e
n
em
a
t
commit
|
commitdiff
|
tree
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