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Moved mdatom.h from legacyheader/types to mdtypes.
2015-11-20
Dav
i
d
v
an d
e
r Spoel
Mo
v
e
d
mda
t
om
.
h from legac
y
heade
r
/types to
m
dtypes
.
commit
|
commitdiff
|
tree
2015-11-20
David v
a
n
d
er S
p
oel
Mov
e
d
legacyhead
e
rs/types
/
energy
.
h to mdtyp
e
s
.
commit
|
commitdiff
|
tree
2015-11-15
Davi
d
van der Spoel
M
erg
e
d le
g
acyheaders
/
ty
p
e
s
/
input
r
ec
.
h int
o
mdtypes
.
.
.
commit
|
commitdiff
|
tree
2015-11-15
Davi
d
van d
e
r
Spoel
Merged
l
egacyheaders/type
s
/s
t
ate
.
h into m
d
typ
e
s/s
t
ate
.
h
commit
|
commitdiff
|
tree
2015-11-13
Dav
i
d van
d
er Spoel
Replaced atom_
i
d by int
.
commit
|
commitdiff
|
tree
2015-11-13
D
a
vid
v
a
n
de
r
S
poel
Moved
g
e
nborn
.
h to mdlib
commit
|
commitdiff
|
tree
2015-11-12
Davi
d
van der
S
poel
M
oved txtd
u
mp
.
*
to fileio
.
commit
|
commitdiff
|
tree
2015-11-12
David van der
S
po
e
l
Mo
v
ed copyrit
e
.
* to
f
ileio
fro
m
gmxlib a
n
d
legacy
h
eaders
.
commit
|
commitdiff
|
tree
2015-11-11
Davi
d
v
a
n der S
p
oel
Moved inpu
t
rec
.
* fr
o
m
g
mxlib and legac
y
headers to mdtypes
.
commit
|
commitdiff
|
tree
2015-11-10
Da
v
id van der S
p
oe
l
Removed leg
a
cyheaders
/
ty
p
edefs
.
h
commit
|
commitdiff
|
tree
2015-11-03
David van der Spoel
Moved
d
f
_history utility ro
u
tines from type
d
efs to
.
.
.
commit
|
commitdiff
|
tree
2015-11-01
Davi
d
van d
e
r
S
poel
Rep
l
aced NOTSET f
r
om typedefs
.
h b
y
local solu
t
ions
.
commit
|
commitdiff
|
tree
2015-10-23
David van
der
S
poel
Rem
o
ve
d
ene
r
gyhi
s
tory code fr
o
m typedefs to a separate
.
.
.
commit
|
commitdiff
|
tree
2015-10-18
David
v
a
n
der Spo
e
l
Moved pb
c
/
cu
t
-off
r
elated utilities fro
m
typedefs to
.
.
.
commit
|
commitdiff
|
tree
2015-10-15
David
v
an d
e
r
S
poel
Freed m
e
mory in l
e
gacy statistics routines
.
commit
|
commitdiff
|
tree
2015-10-03
D
a
v
id van der Spoel
Removed simpl
e
.
h
commit
|
commitdiff
|
tree
2015-10-02
David van der Spo
e
l
Removed simple
.
h
from nb
_
kernel_sse4_1_XX
commit
|
commitdiff
|
tree
2015-10-02
David
v
a
n
der Spoel
Removed simple
.
h from n
b
_kernel_sse2_XX
commit
|
commitdiff
|
tree
2015-10-02
D
avid van d
e
r
S
p
oel
Rem
o
ved
s
imple
.
h
from
nb_kernel_
c
and n
b
_
kernel_sparc64
_
hpc
.
.
.
commit
|
commitdiff
|
tree
2015-10-02
Da
v
id
v
an der Spoel
Removed include simple
.
h from
n
b
_
kernel_avx_128_fma_XX
commit
|
commitdiff
|
tree
2015-10-02
David van
d
er Spoel
Remove
d
sim
p
le
.
h
fr
o
m nb_kernel_avx_256_XX
commit
|
commitdiff
|
tree
2015-10-02
David van der Spoel
Removed outpu
t
_env_t, now using gmx_
o
u
t
put_
e
n
v_t *
.
.
.
commit
|
commitdiff
|
tree
2015-10-01
David van der
Spoel
Removed types/nrnb
.
h from typede
f
s
.
h
.
commit
|
commitdiff
|
tree
2015-09-30
David van der Spoel
Removed typ
e
s
/nblist
.
h and type
s
/nsgrid
.
h f
r
o
m
t
ypedefs
.
h
commit
|
commitdiff
|
tree
2015-09-30
David
v
an der Spoe
l
R
emoved types/mdatom
.
h from
t
yp
e
defs
.
h
commit
|
commitdiff
|
tree
2015-09-29
D
a
vid van der Spoel
Removed typ
e
s/in
p
utrec
.
h from typede
f
s
.
h a
n
d releted
.
.
.
commit
|
commitdiff
|
tree
2015-09-29
D
a
vid van der
Spoel
Fixe
s
bug in t
h
e
com
p
ut
a
tion o
f
Co
e
fficien
t
of Thermal
.
.
.
commit
|
commitdiff
|
tree
2015-09-27
Davi
d
van der Spoel
Removed
t
yp
e
s/forcerec
.
h from t
y
ped
e
fs
.
h
commit
|
commitdiff
|
tree
2015-09-25
David van der
S
p
oel
Rem
o
v
e
d include
o
f types/if
u
nc
.
h
from typedefs
.
h
commit
|
commitdiff
|
tree
2015-09-22
David van der
Spo
e
l
Removed
four in
c
ludes
fr
o
m
leg
a
cyheaders/
t
ypedefs
.
h
commit
|
commitdiff
|
tree
2015-09-22
David van der Sp
o
el
R
e
moved legacyhe
a
d
e
rs/types
/
commrec
_
fwd
.
h
from
typ
e
def
.
h
commit
|
commitdiff
|
tree
2015-09-10
David va
n
der Spoel
M
oved
c
ont
e
nt from
m
drun
.
h t
o
separate headers
.
commit
|
commitdiff
|
tree
2015-09-10
D
avid van der Spoel
Removed <sys/typ
e
s
.
h> an
d
"types
/
con
s
t
r
.
h" from type
d
efs
commit
|
commitdiff
|
tree
2015-09-09
David
v
an der Spoel
Remove
d
fileio/trx
.
h
from typ
e
def
s
.
h
commit
|
commitdiff
|
tree
2015-09-08
David van de
r
Spoel
Move
d
f
u
n
c
tions
o
perating on f
o
rcerec
to separate he
a
d
er
.
commit
|
commitdiff
|
tree
2015-08-28
David van der Spoel
Added ener
g
y (edr)
f
ile
type to Options
h
eaders
.
commit
|
commitdiff
|
tree
2015-08-28
David
v
an
der Spoe
l
Added additional
c
onstruc
t
or t
o
Strin
g
Stream class
.
.
.
commit
|
commitdiff
|
tree
2015-08-03
David va
n
der Spoel
Ma
d
e outpu
t
from dumping
ne
i
ghtb
o
rlist
s
easier
to read
.
commit
|
commitdiff
|
tree
2015-07-31
David van
d
er Spoel
Change init
i
al parameters for testing expfit
.
commit
|
commitdiff
|
tree
2015-07-29
David v
a
n der Sp
o
el
Code for
c
hecking xvg files in
t
estutils
.
commit
|
commitdiff
|
tree
2015-04-17
D
a
v
i
d van der Spoel
U
p
dated
e
x
p
onent
i
al fitting
to make it
r
obu
s
t
.
commit
|
commitdiff
|
tree
2015-04-09
David van d
e
r Spoel
C
l
a
r
i
f
i
ed comme
n
ts for
t
i
me-dependent e
l
e
c
t
ric fields
.
commit
|
commitdiff
|
tree
2015-04-08
Da
v
id
van
der Spoel
Fixed incorrect output of gb_algorith as
s
a_algorithm
.
commit
|
commitdiff
|
tree
2015-03-02
David v
a
n der Spo
e
l
Upd
a
te
d
do
c
um
e
ntation for elect
r
ic f
i
elds
.
commit
|
commitdiff
|
tree
2014-12-13
Davi
d
va
n
der Sp
o
el
Fou
r
new quo
t
e
s from aro
u
nd
t
he wo
r
ld
.
commit
|
commitdiff
|
tree
2014-11-28
David van
d
er Spoel
Fixes r
e
cently in
t
roduced bug
i
n
gmx a
n
alyze
.
commit
|
commitdiff
|
tree
2014-11-24
David va
n
der Spoel
Ad
d
e
d
warnings
for ewald-geometry
and surface-e
p
silon
commit
|
commitdiff
|
tree
2014-10-28
Dav
i
d van
de
r
Spoe
l
Ev
e
n more refreshi
n
g quote
s
.
commit
|
commitdiff
|
tree
2014-10-14
David va
n
d
e
r
S
poel
Reo
r
ganizing analys
i
s
of correlation
functions
.
commit
|
commitdiff
|
tree
2014-09-23
Dav
i
d va
n
der Spoe
l
Fixes potent
i
a
l bug i
n
n
e
ighborsearchin
g
.
commit
|
commitdiff
|
tree
2014-09-17
David
v
an d
e
r Spoel
M
e
rge release-
5
-0 into master
commit
|
commitdiff
|
tree
2014-09-10
David van de
r
Spoel
Remove
.
t
p
a
,
.
tpb,
.
tpx,
.
trj files
.
Part of #1500
.
commit
|
commitdiff
|
tree
2014-08-30
David
van der
Spoel
Fixe
s
issue
w
i
t
h vsite
n
and verlet
buffers
.
commit
|
commitdiff
|
tree
2014-07-05
David van d
e
r Spoel
Fixed inco
n
sistency in blocka h
a
ndl
i
ng
.
commit
|
commitdiff
|
tree
2014-06-29
Da
v
id van
der Spoel
Fixes
#
1532, SEGV
i
n
g_
c
urrent
.
commit
|
commitdiff
|
tree
2014-06-25
David van
der Spoel
Added ch
e
ck f
o
r domain decomposition and shell
s
.
commit
|
commitdiff
|
tree
2014-06-24
Davi
d
van
d
e
r
Spoel
Added check
in
gr
o
mpp for shells and inputrec issues
.
commit
|
commitdiff
|
tree
2014-06-22
Da
v
id van der S
p
o
e
l
Impl
e
mented fatal error for nstcalcenergy!=1 wi
t
h shells
.
commit
|
commitdiff
|
tree
2014-06-13
D
avid van der Spoel
Fix memory-usa
g
e
e
rror in g_chi
commit
|
commitdiff
|
tree
2014-06-11
David v
a
n der Spoel
Fixe
s
bug where -e
and -dt flags did not wor
k
anymo
r
e
.
commit
|
commitdiff
|
tree
2014-06-07
D
avid va
n
de
r
Spoel
M
erge "Merge release-5-0 into master"
commit
|
commitdiff
|
tree
2014-06-07
Davi
d
van der Sp
o
el
Merge release
-
5
-
0 into
master
commit
|
commitdiff
|
tree
2014-06-02
David van
d
e
r
Spoel
F
i
xed wro
n
g journal refer
e
nce in manual
commit
|
commitdiff
|
tree
2014-05-31
David v
a
n de
r
Spoel
Permit trjconv
to re
a
d an
d
write veloc
i
ties with
T
NG
.
.
.
commit
|
commitdiff
|
tree
2014-05-16
David
van der Sp
o
el
Fixes
a
compl
i
cated bug in g_anaeig
.
commit
|
commitdiff
|
tree
2014-05-15
David van der Spo
e
l
Added cmake profiling
s
upp
o
rt
commit
|
commitdiff
|
tree
2014-04-02
David van der Spoel
Re
m
ov
e
d pos
s
i
bili
t
y of com
p
i
l
ing with GSL
.
commit
|
commitdiff
|
tree
2014-03-31
D
avid van der S
p
o
el
Fixed compilation issue
i
n fg
r
id
.
c
pp due to int/enum
commit
|
commitdiff
|
tree
2014-03-06
David van d
e
r Spoel
Six new quotes
f
r
o
m classic litera
t
ure
.
commit
|
commitdiff
|
tree
2014-02-11
David va
n
der Spoel
Fixed
another vmdio issue
.
commit
|
commitdiff
|
tree
2014-02-10
D
avid va
n
der Spoel
Moved conditi
o
nal c
m
ake c
o
de for vmd
i
o
.
commit
|
commitdiff
|
tree
2014-01-28
D
avi
d
v
an der Spoe
l
Mov
e
d random number generator
c
ode to separa
t
e dir
.
commit
|
commitdiff
|
tree
2014-01-18
David
van der Spoel
This patch move
s
t
h
e statistics library to its own
.
.
.
commit
|
commitdiff
|
tree
2014-01-17
David van der Spoel
This
p
a
t
c
h moves preprocess
i
ng
headers
t
o gmxpreprocess
commit
|
commitdiff
|
tree
2014-01-15
David
v
an d
e
r Spoe
l
This patch moves the
n
r
ama
.
[ch] to the g
m
xana dir
.
commit
|
commitdiff
|
tree
2014-01-13
David van
der Spo
e
l
C
leaned up list of GROM
A
CS authors
commit
|
commitdiff
|
tree
2014-01-09
David v
a
n d
e
r Spo
e
l
Fi
x
ed precis
i
on in thermal e
x
pa
n
sion coeffi
c
ient ca
l
c
.
commit
|
commitdiff
|
tree
2013-12-23
David va
n
der Spoel
Fi
x
ed compilation issu
e
due
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 der Spoel
12 new qu
o
tes
commit
|
commitdiff
|
tree
2013-09-30
David va
n
der Spo
e
l
Change name of gmxdum
p
to du
m
p a
n
d gmxcheck to che
c
k
commit
|
commitdiff
|
tree
2013-09-29
D
a
vid van der Spoel
Fix
e
s bug i
n
proces
s
ing v
i
rtual_sitesn in gr
o
mpp
.
commit
|
commitdiff
|
tree
2013-09-26
David van der
Spoel
Made MW
o
f the Vsite particle
t
yp
e
.
commit
|
commitdiff
|
tree
2013-09-21
David van der Spoel
Moved
n
gmx
t
o C++, re
n
amed it to view
.
commit
|
commitdiff
|
tree
2013-08-30
Davi
d
van der Sp
o
el
Updat
e
d
g_cluster
commit
|
commitdiff
|
tree
2013-07-24
D
avid
v
an der Spoel
Fixes #1312 un
i
n
i
tialized error in g_enemat
.
commit
|
commitdiff
|
tree
2013-07-17
David van der Spoe
l
Added cit
a
t
i
on to f
r
ee volume
p
aper
.
commit
|
commitdiff
|
tree
2013-06-14
David van
d
e
r Spoel
New analysis
t
ool to compute th
e
fre
e
v
olum
e
and total
.
.
.
commit
|
commitdiff
|
tree
2013-05-30
D
av
i
d
van d
e
r Spoel
Fixes #119
4
error
reading 4
.
5
.
5 tpr files with dihr
e
s
commit
|
commitdiff
|
tree
2013-05-16
David v
a
n de
r
S
po
e
l
Fi
x
ed two
c
o
m
pila
t
ion issues
.
commit
|
commitdiff
|
tree
2013-05-02
David va
n
der Spoel
Fixe
s
#1238 g_
h
ydorder does not
c
all set_pbc
.
commit
|
commitdiff
|
tree
2013-05-01
David
v
a
n der Spoel
Mer
g
e "
U
p
dated s
o
urce for Van der
W
aals
radii
.
"
commit
|
commitdiff
|
tree
2013-04-25
David va
n
der Spoel
Updated sour
c
e for V
a
n der Wa
a
ls radi
i
.
commit
|
commitdiff
|
tree
2013-04-16
David va
n
de
r
Spoel
M
e
r
ge "cor
r
ec
t
ed grompp rvdw c
h
arge-group
r
adii check
.
.
.
commit
|
commitdiff
|
tree
2013-04-13
David van d
e
r
Spoel
Merge
"added mdru
n
check
for Verle
t
+perturbe
d
a
toms
.
.
.
commit
|
commitdiff
|
tree
2013-04-12
David van der Spoel
Merge "Add hi
s
tog
r
am ou
t
put fo
r
'gm
x
gangle'
.
"
commit
|
commitdiff
|
tree
2013-03-07
Da
v
id v
a
n d
e
r Spoe
l
Fixes #1183 PBC bug in g_mi
n
di
s
t
commit
|
commitdiff
|
tree
2013-02-15
D
a
vid van der Spoel
Mer
g
e
"Fix
e
d an
ini
t
ialization
i
s
sue in gmx_dipoles
.
.
.
commit
|
commitdiff
|
tree
2013-02-13
Da
v
id van
d
er Spoel
Plain
text
q
uo
t
es
.
commit
|
commitdiff
|
tree
2013-01-14
David
v
an d
e
r
Sp
o
e
l
Merge
"Fixing trjconv -sub" into release-4-5-patches
commit
|
commitdiff
|
tree
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