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Moved mdatom.h from legacyheader/types to mdtypes.
2015-11-20
David van der Sp
o
e
l
Moved mdatom
.
h
from legacyhea
d
er/t
y
pes to
m
dtypes
.
commit
|
commitdiff
|
tree
2015-11-20
Dav
i
d van d
e
r S
p
oel
Moved
legacyheaders/types/e
n
ergy
.
h to mdtype
s
.
commit
|
commitdiff
|
tree
2015-11-15
David
v
a
n
der
S
po
e
l
Merge
d
legacyheaders/t
y
pes/inputrec
.
h into
m
d
types
.
.
.
commit
|
commitdiff
|
tree
2015-11-15
David van
d
er Spoel
Merged legacyheade
r
s/ty
p
es/state
.
h
i
nto mdtype
s
/state
.
h
commit
|
commitdiff
|
tree
2015-11-13
David van der Spoel
Replaced a
t
om_id by
i
n
t
.
commit
|
commitdiff
|
tree
2015-11-13
D
avid
v
an der Spoel
Moved g
e
nborn
.
h
t
o
mdlib
commit
|
commitdiff
|
tree
2015-11-12
David van der Spoel
M
oved txt
d
u
mp
.
* to
fileio
.
commit
|
commitdiff
|
tree
2015-11-12
David v
a
n
d
er Spoel
Move
d
copyrite
.
* to file
i
o from g
m
xlib and lega
c
yheaders
.
commit
|
commitdiff
|
tree
2015-11-11
David
van der S
p
oel
Moved inputrec
.
*
from gmxlib and l
e
gac
y
headers to mdtypes
.
commit
|
commitdiff
|
tree
2015-11-10
D
a
vid van der Spoel
Remove
d
legac
y
headers/type
d
efs
.
h
commit
|
commitdiff
|
tree
2015-11-03
D
a
v
id van
d
e
r
Spoel
Moved df_history util
i
ty
r
o
utines from type
d
efs to
.
.
.
commit
|
commitdiff
|
tree
2015-11-01
Da
v
id van der Spoel
Replaced
N
OTSE
T
f
rom typedefs
.
h by local
s
olut
i
ons
.
commit
|
commitdiff
|
tree
2015-10-23
Dav
i
d van d
e
r Spo
e
l
Removed e
n
ergyhist
o
ry code
from typede
f
s
t
o
a
separate
.
.
.
commit
|
commitdiff
|
tree
2015-10-18
David
v
an der S
p
oe
l
Moved pbc/cut-off related
ut
i
lities from typedefs
t
o
.
.
.
commit
|
commitdiff
|
tree
2015-10-15
David van
der
S
poel
Freed m
e
mory in legacy s
t
atistics routines
.
commit
|
commitdiff
|
tree
2015-10-03
David van d
e
r S
p
o
el
Removed simpl
e
.
h
commit
|
commitdiff
|
tree
2015-10-02
David van der Spoel
R
e
moved s
i
mple
.
h f
r
o
m
nb_kern
e
l_sse4_1
_
XX
commit
|
commitdiff
|
tree
2015-10-02
David van der Spoel
Removed simple
.
h
fro
m
nb_
k
ernel_sse2_XX
commit
|
commitdiff
|
tree
2015-10-02
D
a
vid va
n
d
er
S
po
e
l
Removed simple
.
h fr
o
m nb_kernel_c
a
nd n
b
_kerne
l
_sparc64_hpc
.
.
.
commit
|
commitdiff
|
tree
2015-10-02
David van
der Spoel
Removed includ
e
simp
l
e
.
h
f
rom nb_k
e
rnel_avx_12
8
_f
m
a_XX
commit
|
commitdiff
|
tree
2015-10-02
David
v
an
der Spoel
R
e
m
oved
simple
.
h
from nb
_
kernel_avx_256_XX
commit
|
commitdiff
|
tree
2015-10-02
David va
n
der
S
p
o
el
R
e
moved outp
u
t_env_t, now using gmx_out
p
ut_env_t *
.
.
.
commit
|
commitdiff
|
tree
2015-10-01
D
a
vid v
a
n der Spoel
R
emoved types
/
nrnb
.
h fro
m
typedefs
.
h
.
commit
|
commitdiff
|
tree
2015-09-30
D
avid van der Spoel
Removed types/nblist
.
h and types/nsgrid
.
h from typedefs
.
h
commit
|
commitdiff
|
tree
2015-09-30
David van der
Sp
o
el
Removed types/mdatom
.
h from type
d
ef
s
.
h
commit
|
commitdiff
|
tree
2015-09-29
David van der Spoel
Remove
d
ty
p
es/inputrec
.
h from typedefs
.
h and releted
.
.
.
commit
|
commitdiff
|
tree
2015-09-29
David van d
e
r Sp
o
el
Fixes bug i
n
the co
m
putation of Coefficient
o
f
T
h
ermal
.
.
.
commit
|
commitdiff
|
tree
2015-09-27
David v
a
n d
e
r Spoel
Removed typ
e
s/forcerec
.
h fro
m
typedefs
.
h
commit
|
commitdiff
|
tree
2015-09-25
Da
v
id van d
e
r Spoel
Removed includ
e
o
f types/i
f
unc
.
h fr
o
m t
y
pe
d
efs
.
h
commit
|
commitdiff
|
tree
2015-09-22
David
v
a
n
d
er Spoel
Removed four includes from legacyheaders/typedefs
.
h
commit
|
commitdiff
|
tree
2015-09-22
David
v
an der Spo
e
l
Removed lega
c
yhe
a
de
r
s/typ
e
s
/commr
e
c_fwd
.
h from typ
e
def
.
h
commit
|
commitdiff
|
tree
2015-09-10
D
av
i
d van der Spo
e
l
Moved content from m
d
ru
n
.
h to s
e
parate headers
.
commit
|
commitdiff
|
tree
2015-09-10
David van der Spoel
Remo
v
ed <s
y
s
/
t
ype
s
.
h> and "types/constr
.
h" from typ
e
d
efs
commit
|
commitdiff
|
tree
2015-09-09
David van der S
p
oel
R
e
mo
v
e
d
fileio/trx
.
h from typedefs
.
h
commit
|
commitdiff
|
tree
2015-09-08
David van
der S
p
oel
M
o
ved functions
operating on fo
r
c
erec
t
o separat
e
hea
d
er
.
commit
|
commitdiff
|
tree
2015-08-28
David van der Spoel
Added en
e
rg
y
(edr
)
file
type to Options he
a
de
r
s
.
commit
|
commitdiff
|
tree
2015-08-28
David va
n
d
er Spoel
A
dded add
i
tional c
o
nstruct
o
r
t
o
St
r
ingS
t
ream clas
s
.
.
.
commit
|
commitdiff
|
tree
2015-08-03
Da
v
id van
d
er Spoel
Made o
u
tput from dumping neightborlis
t
s easier to read
.
commit
|
commitdiff
|
tree
2015-07-31
David
v
an d
e
r
Spoel
Ch
a
n
g
e initia
l
p
arameters
f
or testing expfi
t
.
commit
|
commitdiff
|
tree
2015-07-29
David
van der Spoel
Code
for checking x
v
g
fil
e
s in testu
t
i
ls
.
commit
|
commitdiff
|
tree
2015-04-17
David v
a
n d
e
r Spoel
Updated
e
x
p
onential fitting
t
o
make it r
o
bust
.
commit
|
commitdiff
|
tree
2015-04-09
David v
a
n der Sp
o
e
l
Clari
f
ied comments
for time-dependen
t
electric
f
ields
.
commit
|
commitdiff
|
tree
2015-04-08
David van der S
p
oel
Fixed incorre
c
t output of gb_algo
r
i
t
h as sa_algori
t
hm
.
commit
|
commitdiff
|
tree
2015-03-02
D
a
v
id v
a
n d
e
r Spo
e
l
Upda
t
ed documen
t
ation for electric
f
ie
l
ds
.
commit
|
commitdiff
|
tree
2014-12-13
David
v
an der Spoel
Four new quo
t
es f
r
om
around the world
.
commit
|
commitdiff
|
tree
2014-11-28
David v
a
n der Spo
e
l
Fixes recently introduced bug
in gmx analyze
.
commit
|
commitdiff
|
tree
2014-11-24
David
v
a
n
der Spoel
Added warnings for
e
w
a
ld-geometry and sur
f
ace-epsilon
commit
|
commitdiff
|
tree
2014-10-28
David van der Spoel
Eve
n
more
r
e
f
re
s
hing quote
s
.
commit
|
commitdiff
|
tree
2014-10-14
David van
d
er Spoel
Reorganizi
n
g
analysis of
c
orrelation funct
i
o
n
s
.
commit
|
commitdiff
|
tree
2014-09-23
David v
a
n der Spoel
Fixes potenti
a
l
bug in neighborsearchin
g
.
commit
|
commitdiff
|
tree
2014-09-17
Davi
d
van der Spoel
Merge release-5
-
0
i
nt
o
master
commit
|
commitdiff
|
tree
2014-09-10
D
avid
v
an de
r
Spo
e
l
R
e
m
ove
.
tpa,
.
tpb,
.
t
px,
.
trj f
i
l
es
.
Part
of #1500
.
commit
|
commitdiff
|
tree
2014-08-30
D
a
vid van der S
p
oel
Fixe
s
iss
u
e wit
h
vsiten
a
n
d
ver
l
et
b
uffe
r
s
.
commit
|
commitdiff
|
tree
2014-07-05
David van der Spoel
Fixed inconsistency in blocka h
a
ndling
.
commit
|
commitdiff
|
tree
2014-06-29
Da
v
id van der Spoel
Fixe
s
#1532,
S
E
G
V in g_cu
r
rent
.
commit
|
commitdiff
|
tree
2014-06-25
D
a
v
id van
d
e
r Spoel
Added che
c
k fo
r
d
o
m
a
in decomp
o
sition and shell
s
.
commit
|
commitdiff
|
tree
2014-06-24
David va
n
d
e
r Spoel
A
dded chec
k
in grompp for she
l
ls and inputrec issues
.
commit
|
commitdiff
|
tree
2014-06-22
Davi
d
v
an der Spoel
Implemented fat
a
l error
f
or nstcalcenergy!=1 w
i
th shel
l
s
.
commit
|
commitdiff
|
tree
2014-06-13
D
a
vid van
der
S
poel
Fix memory-usage error in g_chi
commit
|
commitdiff
|
tree
2014-06-11
David van der Spoel
Fixes bug where -e and -dt flags did
not work an
y
more
.
commit
|
commitdiff
|
tree
2014-06-07
David van der Sp
o
el
Merge "Merge re
l
e
a
se-
5
-0
in
t
o mast
e
r
"
commit
|
commitdiff
|
tree
2014-06-07
Da
v
id van d
e
r Spoe
l
Merge release-5-
0
into master
commit
|
commitdiff
|
tree
2014-06-02
David van der Spoel
F
i
xed wrong journal reference in
m
anua
l
commit
|
commitdiff
|
tree
2014-05-31
David v
a
n
d
e
r
Spoel
Permit
t
rjcon
v
to read a
n
d write veloci
t
ies with TNG
.
.
.
commit
|
commitdiff
|
tree
2014-05-16
D
a
vid van der Sp
o
el
Fixes a complicated bug in g_
a
n
a
e
ig
.
commit
|
commitdiff
|
tree
2014-05-15
David van
de
r
Spoel
A
d
ded cmake p
r
ofiling suppor
t
commit
|
commitdiff
|
tree
2014-04-02
Dav
i
d van
der Spoel
R
emo
v
ed possi
b
ility of c
o
mpiling
with
GSL
.
commit
|
commitdiff
|
tree
2014-03-31
D
a
v
id
v
an d
e
r Spoel
F
i
xed compilation iss
u
e
i
n fgr
i
d
.
cpp due
t
o i
n
t/en
u
m
commit
|
commitdiff
|
tree
2014-03-06
David van der Spo
e
l
Six n
e
w
q
uotes
f
r
o
m clas
s
ic literature
.
commit
|
commitdiff
|
tree
2014-02-11
David van der
Spoel
Fixed anoth
e
r vmd
i
o issue
.
commit
|
commitdiff
|
tree
2014-02-10
D
avid
van der Spoel
Moved
c
onditio
n
a
l cmak
e
c
o
de for vmd
i
o
.
commit
|
commitdiff
|
tree
2014-01-28
D
a
vid
v
an
d
e
r Spoel
Mo
v
ed rando
m
number generator cod
e
to s
e
para
t
e dir
.
commit
|
commitdiff
|
tree
2014-01-18
D
avid van der Spo
e
l
T
h
i
s
patc
h
m
oves
t
he statist
i
cs libra
r
y to its
o
wn
.
.
.
commit
|
commitdiff
|
tree
2014-01-17
David v
a
n
d
er Spoel
T
h
i
s p
a
tch
moves preprocessing headers to gmxpreprocess
commit
|
commitdiff
|
tree
2014-01-15
David van
d
er Spo
e
l
This p
a
tch
moves th
e
nrama
.
[
c
h] to the gmxan
a
dir
.
commit
|
commitdiff
|
tree
2014-01-13
D
a
v
i
d van der Spoel
Cleaned up
l
ist of
GRO
M
ACS authors
commit
|
commitdiff
|
tree
2014-01-09
Da
v
id van der Sp
o
el
Fixed prec
i
sion in th
e
rma
l
expansion coefficient ca
l
c
.
commit
|
commitdiff
|
tree
2013-12-23
David van
d
er S
p
oel
F
ixed compilation issu
e
du
e
to gcc4
.
8
commit
|
commitdiff
|
tree
2013-12-21
D
avid va
n
der Spoel
More Nobel
quotes and others
commit
|
commitdiff
|
tree
2013-11-07
David
van der Spoel
12
new
q
uote
s
commit
|
commitdiff
|
tree
2013-09-30
Dav
i
d v
a
n der Spoel
C
h
ange name o
f
gmxdump
t
o
d
u
mp
a
nd
gmxcheck
t
o check
commit
|
commitdiff
|
tree
2013-09-29
David van d
e
r
Spoel
Fixes bug in processin
g
virtual_sit
e
sn in grompp
.
commit
|
commitdiff
|
tree
2013-09-26
David van
d
er
Spoel
Ma
d
e MW
o
f the Vsite particle type
.
commit
|
commitdiff
|
tree
2013-09-21
David va
n
der Spoel
Move
d
ngmx to C++, rename
d
i
t to
view
.
commit
|
commitdiff
|
tree
2013-08-30
David van
d
er S
p
oel
U
p
dated g_clus
t
e
r
commit
|
commitdiff
|
tree
2013-07-24
D
avid van der Spo
e
l
Fi
x
es #1312 uninit
i
alized error in g_en
e
m
at
.
commit
|
commitdiff
|
tree
2013-07-17
D
a
vid van der Spoel
Added citation to free volume
p
aper
.
commit
|
commitdiff
|
tree
2013-06-14
David van der Sp
o
el
New analysis
t
ool to compute the
free volume and to
t
al
.
.
.
commit
|
commitdiff
|
tree
2013-05-30
D
a
vid van der
S
poel
Fixes #1
1
94 error
r
eading 4
.
5
.
5 tpr files with dihres
commit
|
commitdiff
|
tree
2013-05-16
David van der Spo
e
l
Fixed two c
o
mp
i
l
a
t
ion issues
.
commit
|
commitdiff
|
tree
2013-05-02
David van d
e
r
Spoel
F
ixes #
1
238 g_hydord
e
r does
not
c
a
l
l
se
t
_
p
bc
.
commit
|
commitdiff
|
tree
2013-05-01
David van der Spoel
M
e
rge "Updated source
f
or Van
d
er Waals radii
.
"
commit
|
commitdiff
|
tree
2013-04-25
Dav
i
d van der
Spoel
Updated s
o
urce for Van der Waals rad
i
i
.
commit
|
commitdiff
|
tree
2013-04-16
David van der Spoel
M
erge
"
corrected gr
o
mpp rvdw charge-group
r
adii ch
e
ck
.
.
.
commit
|
commitdiff
|
tree
2013-04-13
David van der Spoel
M
erge "add
e
d mdrun che
c
k fo
r
Verlet+pert
u
rbed
atoms
.
.
.
commit
|
commitdiff
|
tree
2013-04-12
David van der Spoel
M
e
rge "Add h
i
s
t
ogram o
u
tput for 'gm
x
gang
l
e
'
.
"
commit
|
commitdiff
|
tree
2013-03-07
David van der Spoel
Fixes #1183 PBC bug
in g_mindi
s
t
commit
|
commitdiff
|
tree
2013-02-15
D
avid van
der
Spoel
Merg
e
"Fixed an initializati
o
n issue in gmx
_
dipole
s
.
.
.
commit
|
commitdiff
|
tree
2013-02-13
Da
v
id v
a
n
d
er
S
poel
Plain text
q
uotes
.
commit
|
commitdiff
|
tree
2013-01-14
Da
v
i
d
van d
e
r Spoel
Merge "Fix
i
ng trjconv -sub" into re
l
ease-4-
5
-patches
commit
|
commitdiff
|
tree
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