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Replaced NOTSET from typedefs.h by local solutions.
2015-11-01
David van der Spoel
R
e
pl
a
c
e
d
NOTSET from
t
ypedef
s
.
h
by local solu
t
ions
.
commit
|
commitdiff
|
tree
2015-10-23
David van der Spoel
Removed
e
nergyhi
s
t
o
ry code
f
rom typedefs to a s
e
p
a
ra
t
e
.
.
.
commit
|
commitdiff
|
tree
2015-10-18
David
v
a
n
der
S
poel
Mov
e
d p
b
c/cut-off related utilities
from t
y
pedef
s
to
.
.
.
commit
|
commitdiff
|
tree
2015-10-15
Davi
d
van der Spoel
Fre
e
d memory in
legacy stat
i
s
tics routine
s
.
commit
|
commitdiff
|
tree
2015-10-03
Davi
d
van d
e
r
Spoel
Removed simpl
e
.
h
commit
|
commitdiff
|
tree
2015-10-02
David
v
a
n der S
p
oel
Removed simple
.
h from nb_kernel_sse4_1_X
X
commit
|
commitdiff
|
tree
2015-10-02
Da
v
id van der S
p
oel
Remov
e
d simp
l
e
.
h from nb_kern
e
l_sse2
_
XX
commit
|
commitdiff
|
tree
2015-10-02
D
a
vid van der Spoel
Re
m
o
ved simpl
e
.
h from nb_kerne
l
_c and n
b
_kernel_sparc
6
4_hpc
.
.
.
commit
|
commitdiff
|
tree
2015-10-02
David van der Spoel
Removed i
n
clude
simp
l
e
.
h
from nb_k
e
rnel_avx_128
_
fma_XX
commit
|
commitdiff
|
tree
2015-10-02
David van der S
p
oel
Re
m
oved simple
.
h
f
rom nb_k
e
r
nel_avx
_
256_XX
commit
|
commitdiff
|
tree
2015-10-02
David van der S
p
o
e
l
Removed
output_env_t, now u
s
i
n
g
gmx_output_env_t *
.
.
.
commit
|
commitdiff
|
tree
2015-10-01
D
a
vid
v
an d
e
r
Spoel
Removed t
y
pes/nrnb
.
h from typedefs
.
h
.
commit
|
commitdiff
|
tree
2015-09-30
David van d
e
r Spoe
l
Removed
types
/
nbli
s
t
.
h
and types/n
s
grid
.
h fr
o
m typedefs
.
h
commit
|
commitdiff
|
tree
2015-09-30
David van der
S
po
e
l
Removed
types/mdatom
.
h from
type
d
efs
.
h
commit
|
commitdiff
|
tree
2015-09-29
David va
n
de
r
Spoel
Removed
types/inputre
c
.
h from typedefs
.
h an
d
releted
.
.
.
commit
|
commitdiff
|
tree
2015-09-29
David van
der Spoel
Fix
e
s b
u
g i
n
the
c
omputation
o
f Coe
f
ficient
o
f Thermal
.
.
.
commit
|
commitdiff
|
tree
2015-09-27
David v
a
n der Spoel
Re
m
oved types/forcerec
.
h
f
rom
t
y
pe
d
efs
.
h
commit
|
commitdiff
|
tree
2015-09-25
David va
n
der Spoel
Remov
e
d includ
e
of ty
p
es/ifunc
.
h from
t
y
pedefs
.
h
commit
|
commitdiff
|
tree
2015-09-22
David van der Spoel
Removed four includes from legacyhea
d
ers
/
type
d
efs
.
h
commit
|
commitdiff
|
tree
2015-09-22
D
a
v
i
d
van der Spoe
l
Removed l
e
gacyh
e
a
d
ers/t
y
p
e
s/co
m
mrec_
f
wd
.
h fr
o
m type
d
ef
.
h
commit
|
commitdiff
|
tree
2015-09-10
Davi
d
van
d
er Spoe
l
Moved
c
on
t
ent from md
r
un
.
h to
separate head
e
rs
.
commit
|
commitdiff
|
tree
2015-09-10
David van der Spoel
Removed <sys/types
.
h
>
and "
t
ypes/constr
.
h" from typedefs
commit
|
commitdiff
|
tree
2015-09-09
David van der Spoel
Removed
f
ilei
o
/trx
.
h from ty
p
edef
s
.
h
commit
|
commitdiff
|
tree
2015-09-08
Da
v
id van d
e
r Spoel
Moved functions operating on for
c
erec to sep
a
r
a
t
e
hea
d
er
.
commit
|
commitdiff
|
tree
2015-08-28
D
a
v
id van der
Spoel
A
dd
e
d energy (edr) fil
e
type
t
o Options headers
.
commit
|
commitdiff
|
tree
2015-08-28
David van d
e
r Spoel
Added add
i
tion
a
l constructor to String
S
tream clas
s
.
.
.
commit
|
commitdiff
|
tree
2015-08-03
David van
d
er Spo
e
l
Mad
e
outp
u
t from
d
u
mping n
e
ightborlists easi
e
r to read
.
commit
|
commitdiff
|
tree
2015-07-31
Dav
i
d van
d
e
r Spoel
Change initial parameters f
o
r testing expfit
.
commit
|
commitdiff
|
tree
2015-07-29
Dav
i
d van de
r
S
p
oel
Code for
c
h
e
cking xvg files in testutils
.
commit
|
commitdiff
|
tree
2015-04-17
D
avid van d
e
r Spo
e
l
Updated
expo
n
enti
a
l fitting
t
o m
a
ke it robust
.
commit
|
commitdiff
|
tree
2015-04-09
Davi
d
van der
S
poel
Clarified comments f
o
r
time-dependent e
l
ectric f
i
elds
.
commit
|
commitdiff
|
tree
2015-04-08
Dav
i
d van d
e
r
Sp
o
el
F
ixed incorrect out
p
u
t of gb_algor
i
th as s
a
_algorit
h
m
.
commit
|
commitdiff
|
tree
2015-03-02
D
a
vid van der Spoe
l
Updat
e
d documenta
t
ion for e
l
ec
t
ric fields
.
commit
|
commitdiff
|
tree
2014-12-13
David van der Spo
e
l
Four new
quotes f
r
o
m
around the world
.
commit
|
commitdiff
|
tree
2014-11-28
David
van der Spoel
Fixes recentl
y
introduc
e
d bug in gmx an
a
lyze
.
commit
|
commitdiff
|
tree
2014-11-24
Dav
i
d van d
e
r Spoel
Added warnin
g
s for ewald-geometry and surface-epsilon
commit
|
commitdiff
|
tree
2014-10-28
D
a
v
id va
n
d
er
S
po
e
l
Even more
r
efr
e
shing qu
o
tes
.
commit
|
commitdiff
|
tree
2014-10-14
D
a
vid van de
r
S
p
oel
Reo
r
ganizing analys
i
s of cor
r
elation functio
n
s
.
commit
|
commitdiff
|
tree
2014-09-23
David van der Spoel
Fixes
p
o
t
e
n
tial
bug in neighb
o
rsearching
.
commit
|
commitdiff
|
tree
2014-09-17
David va
n
de
r
Spoel
Merge
rele
a
se-5-0 in
t
o master
commit
|
commitdiff
|
tree
2014-09-10
D
avid van
d
er Spoel
Remo
v
e
.
tpa,
.
t
p
b,
.
t
p
x,
.
trj
files
.
Part of #
1
500
.
commit
|
commitdiff
|
tree
2014-08-30
David van der Spoel
Fixes iss
u
e with vsiten and verlet buf
f
ers
.
commit
|
commitdiff
|
tree
2014-07-05
David van der Spoe
l
Fixe
d
inconsistenc
y
in blocka handling
.
commit
|
commitdiff
|
tree
2014-06-29
David van der Spoel
F
i
xes #1532,
S
E
GV in g_current
.
commit
|
commitdiff
|
tree
2014-06-25
David van der Sp
o
el
A
dd
e
d
ch
e
ck for
domain
d
e
compos
i
tion and sh
e
lls
.
commit
|
commitdiff
|
tree
2014-06-24
David v
a
n d
e
r Spoel
Added c
h
ec
k
in gromp
p
for shells
a
nd i
n
putrec issues
.
commit
|
commitdiff
|
tree
2014-06-22
Dav
i
d van d
e
r Spoe
l
Imp
l
emen
t
ed f
a
tal
error for nstcalcenerg
y
!=1 wit
h
shells
.
commit
|
commitdiff
|
tree
2014-06-13
David van
d
e
r Spoel
Fix memory-u
s
a
ge error in g_ch
i
commit
|
commitdiff
|
tree
2014-06-11
Dav
i
d van der Spoel
Fixes
b
ug where
-
e
a
n
d
-
dt fl
a
gs did not work anymore
.
commit
|
commitdiff
|
tree
2014-06-07
David van der Sp
o
e
l
M
e
rge "Merge release-5-0 i
n
to ma
s
te
r
"
commit
|
commitdiff
|
tree
2014-06-07
D
avid
van der
Spoel
Merge rele
a
se-5
-
0 in
t
o
m
aster
commit
|
commitdiff
|
tree
2014-06-02
Da
v
i
d
van
der
S
poel
Fixed wrong journal reference in manual
commit
|
commitdiff
|
tree
2014-05-31
Da
v
id v
a
n der Spo
e
l
Permit trjconv
t
o r
e
ad
and wr
i
te velocities with TNG
.
.
.
commit
|
commitdiff
|
tree
2014-05-16
David van der Spoel
Fixe
s
a complicated b
u
g i
n
g_anaeig
.
commit
|
commitdiff
|
tree
2014-05-15
D
avid
van
d
er Spo
e
l
Ad
d
ed
cmake pr
o
f
ili
n
g su
p
port
commit
|
commitdiff
|
tree
2014-04-02
Dav
i
d van der Spoel
Re
m
oved possi
b
ility
of
comp
i
ling with GSL
.
commit
|
commitdiff
|
tree
2014-03-31
David van d
e
r
Spo
e
l
Fix
e
d compilation issue in fgrid
.
cpp due to
int/e
n
um
commit
|
commitdiff
|
tree
2014-03-06
Da
v
id van der Spoel
Six
new
q
u
otes f
r
om
c
las
s
ic litera
t
u
re
.
commit
|
commitdiff
|
tree
2014-02-11
David van
der Spoel
Fix
e
d
another vmdio issue
.
commit
|
commitdiff
|
tree
2014-02-10
D
a
v
i
d
van
der Spoel
Moved conditional cmake c
o
de for
v
m
d
i
o
.
commit
|
commitdiff
|
tree
2014-01-28
Dav
i
d van d
e
r Spoel
Mo
v
ed random
n
u
mber
ge
n
erato
r
code to separat
e
d
i
r
.
commit
|
commitdiff
|
tree
2014-01-18
D
avid van de
r
S
poel
T
his p
a
tch mo
v
es the stati
s
tics library to i
t
s ow
n
.
.
.
commit
|
commitdiff
|
tree
2014-01-17
D
avid van
d
e
r
Spoel
This patch mov
e
s prepro
c
e
s
sin
g
headers to gmxp
r
eprocess
commit
|
commitdiff
|
tree
2014-01-15
D
a
vid van der S
p
oel
Thi
s
patch
moves t
h
e nrama
.
[
c
h
] to
t
he gmxana dir
.
commit
|
commitdiff
|
tree
2014-01-13
David van
d
er Spoel
Cle
a
ned
up list of
G
ROMA
C
S authors
commit
|
commitdiff
|
tree
2014-01-09
Da
v
id va
n
der Spoel
Fixed prec
i
sion in
ther
m
al expansi
o
n
c
o
efficient calc
.
commit
|
commitdiff
|
tree
2013-12-23
David va
n
der Spoel
Fixed co
m
pilation issue d
u
e
t
o
gcc4
.
8
commit
|
commitdiff
|
tree
2013-12-21
David
van der Spoel
More Nobel quotes and others
commit
|
commitdiff
|
tree
2013-11-07
David van
d
er
S
p
oel
12 n
e
w
quote
s
commit
|
commitdiff
|
tree
2013-09-30
David van der Spoel
Cha
n
ge name of gmxdum
p
to dump and gmxcheck to check
commit
|
commitdiff
|
tree
2013-09-29
D
avid van der
S
poel
Fixes bug in proces
s
in
g
virtual_sit
e
sn
in grompp
.
commit
|
commitdiff
|
tree
2013-09-26
David van de
r
Spoel
Mad
e
MW o
f
t
h
e Vsit
e
p
arti
c
le ty
p
e
.
commit
|
commitdiff
|
tree
2013-09-21
D
av
i
d
v
an
d
e
r Spoel
Moved
n
g
m
x t
o
C++
,
rena
m
ed it to view
.
commit
|
commitdiff
|
tree
2013-08-30
David van der Spoel
Updated g_clust
e
r
commit
|
commitdiff
|
tree
2013-07-24
David van
der Sp
o
el
Fixes #1312 uninit
i
alized error in g_e
n
emat
.
commit
|
commitdiff
|
tree
2013-07-17
Dav
i
d van der Spoel
Ad
d
ed
citation to free vol
u
m
e paper
.
commit
|
commitdiff
|
tree
2013-06-14
David v
a
n der Spoel
New an
a
ly
s
is
t
o
ol
t
o compute t
h
e free
volume and tota
l
.
.
.
commit
|
commitdiff
|
tree
2013-05-30
David van der Spoel
Fixes
#
1194
error
r
ea
d
i
ng 4
.
5
.
5
t
p
r
f
iles wi
t
h
dihres
commit
|
commitdiff
|
tree
2013-05-16
D
avid van
d
e
r
Spoel
Fi
x
ed
two compilation issues
.
commit
|
commitdiff
|
tree
2013-05-02
Da
v
id van der Spoe
l
Fixes #1
2
38 g_hy
d
order
does no
t
call set_pbc
.
commit
|
commitdiff
|
tree
2013-05-01
D
avid van der Spoel
Merge "Updated sour
c
e for Van der Wa
a
ls radii
.
"
commit
|
commitdiff
|
tree
2013-04-25
Da
v
id van der Spoel
Updated source
f
or Van d
e
r
W
aals radii
.
commit
|
commitdiff
|
tree
2013-04-16
Da
v
id van der Spoel
Merge "corrected grompp rvd
w
charge-group radii check
.
.
.
commit
|
commitdiff
|
tree
2013-04-13
David van der Spoel
Merge "adde
d
m
d
run
chec
k
for Verlet+perturb
e
d a
t
o
m
s
.
.
.
commit
|
commitdiff
|
tree
2013-04-12
D
a
vid v
a
n der Spoel
Merge "A
d
d
h
i
stogram o
u
tp
u
t fo
r
'gm
x
g
angle'
.
"
commit
|
commitdiff
|
tree
2013-03-07
D
a
v
id van der
Spo
e
l
Fixes #1183 P
B
C bu
g
i
n
g
_mindis
t
commit
|
commitdiff
|
tree
2013-02-15
David van der Spoel
Merge "Fixed
an initialization i
s
sue in
g
mx_dipoles
.
.
.
commit
|
commitdiff
|
tree
2013-02-13
David
va
n
de
r
Spoel
Plain
t
ext quotes
.
commit
|
commitdiff
|
tree
2013-01-14
David van de
r
Spoe
l
Mer
g
e "Fixing tr
j
conv -sub" i
n
t
o
release-4-5-p
a
t
ches
commit
|
commitdiff
|
tree
2013-01-14
David van der Sp
o
el
Merge
"
N
o
ting t
h
at and why gmxdump -
s
-
s
ys is broken
.
.
.
commit
|
commitdiff
|
tree
2013-01-11
David van der Spoel
Fixes #994 confu
s
ion in atomprop
.
commit
|
commitdiff
|
tree
2013-01-07
David van de
r
Spoel
M
e
rge "Remove
d
refere
n
ce to no
n
e
xistent
file in g_helix
.
.
.
commit
|
commitdiff
|
tree
2012-11-27
David v
a
n der Spo
e
l
M
erge "M
e
rge release-4-5
-
patches into
r
eleas
e
-4-6"
.
.
.
commit
|
commitdiff
|
tree
2012-11-26
D
a
vid v
a
n d
e
r
S
p
oel
Fixes #1035 NaN
in
g
_
cluster output
.
commit
|
commitdiff
|
tree
2012-11-20
David va
n
der Spo
e
l
Fixes bu
g
i
n g_hbond that
make
s
it produc
e
fatal error
.
commit
|
commitdiff
|
tree
2012-11-17
D
avid van der S
p
o
el
Merge "A
d
d
e
d g
r
o
mpp warnin
g
" i
n
t
o release-4-
6
commit
|
commitdiff
|
tree
2012-11-17
D
a
vid van der Spoel
M
erge "Remove
rest of the
x
ml support" into
relea
s
e
-4-6
commit
|
commitdiff
|
tree
2012-11-16
David van der Spoel
Merge
"
Removes unused
files" into r
e
lease-4-6
commit
|
commitdiff
|
tree
2012-11-12
David van der
Sp
o
el
Fixes #1020 options in g_enemat
commit
|
commitdiff
|
tree
2012-10-26
David va
n
der Spoel
Merge "Fixed
Pul
p
Fiction quo
t
e" in
t
o
release-4-5-pa
t
ches
commit
|
commitdiff
|
tree
next