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Removed types/mdatom.h from typedefs.h
2015-09-30
David van
der S
p
o
e
l
Remo
v
e
d types/mdatom
.
h from typ
e
d
e
fs
.
h
commit
|
commitdiff
|
tree
2015-09-29
David v
a
n der Spoel
R
emoved types
/
i
n
pu
t
r
e
c
.
h from
t
ypedefs
.
h a
n
d
rel
e
t
e
d
.
.
.
commit
|
commitdiff
|
tree
2015-09-27
David van
d
er S
p
oel
Removed
t
y
p
e
s/force
r
e
c
.
h
f
r
om typedefs
.
h
commit
|
commitdiff
|
tree
2015-09-25
Da
v
id
v
a
n der Spoel
Removed include of types/ifun
c
.
h
f
rom typedefs
.
h
commit
|
commitdiff
|
tree
2015-09-22
Davi
d
van
d
er
Spoel
Removed fo
u
r includes fro
m
legac
y
headers/typede
f
s
.
h
commit
|
commitdiff
|
tree
2015-09-22
Dav
i
d van der Spoel
Re
m
oved
lega
c
yhea
d
e
rs/types/
c
ommrec_fwd
.
h fro
m
typedef
.
h
commit
|
commitdiff
|
tree
2015-09-10
David van der
Spo
e
l
M
oved c
o
ntent f
r
o
m
m
drun
.
h t
o
separate head
e
rs
.
commit
|
commitdiff
|
tree
2015-09-10
David van der
S
poel
Removed <sys/types
.
h
> and "types/constr
.
h" from typede
f
s
commit
|
commitdiff
|
tree
2015-09-09
David van
d
er Sp
o
el
Rem
o
ved file
i
o/trx
.
h f
r
om typedefs
.
h
commit
|
commitdiff
|
tree
2015-09-08
David van de
r
Spoel
Moved f
u
nction
s
oper
a
ti
n
g on forcere
c
to
s
eparate head
e
r
.
commit
|
commitdiff
|
tree
2015-08-28
David va
n
der Spoel
Added energy
(
e
d
r
) fil
e
ty
p
e t
o
O
p
t
ions headers
.
commit
|
commitdiff
|
tree
2015-08-28
David van der Spoel
Added
ad
d
itional cons
t
ructor to StringStream class
.
.
.
commit
|
commitdiff
|
tree
2015-08-03
Da
v
i
d van der
S
poel
Made o
u
tput from dumping neigh
t
bo
r
l
i
s
t
s easie
r
to read
.
commit
|
commitdiff
|
tree
2015-07-31
David v
a
n der S
p
o
e
l
Ch
a
ng
e
initial parameters
f
or testing expfit
.
commit
|
commitdiff
|
tree
2015-07-29
David van d
e
r Spoel
Code fo
r
che
c
king xvg
files i
n
testutils
.
commit
|
commitdiff
|
tree
2015-04-17
D
avid van der Spoel
Updated exponential
f
itting to m
a
ke it
r
obust
.
commit
|
commitdiff
|
tree
2015-04-09
David
v
a
n der Spoel
Clari
f
ied comm
e
nts for time-dependent electric fields
.
commit
|
commitdiff
|
tree
2015-04-08
Dav
i
d van der Spoe
l
Fixed incorrect output of gb_
a
l
g
orith a
s
sa_algorith
m
.
commit
|
commitdiff
|
tree
2015-03-02
David van der Spo
e
l
Upd
a
ted do
c
u
m
entation for electric fields
.
commit
|
commitdiff
|
tree
2014-12-13
Da
v
id van d
e
r Spoel
Four new quotes from around th
e
world
.
commit
|
commitdiff
|
tree
2014-11-28
David
v
an der Spoe
l
Fi
x
es re
c
ently intr
o
duced
bug in gmx
a
nalyze
.
commit
|
commitdiff
|
tree
2014-11-24
Dav
i
d
v
an
der Sp
o
el
Ad
d
ed w
a
rni
n
g
s for ew
a
ld-geometry a
n
d
s
u
rface-
e
p
silo
n
commit
|
commitdiff
|
tree
2014-10-28
David van d
e
r Spoel
Even more
refreshing quotes
.
commit
|
commitdiff
|
tree
2014-10-14
Da
v
id van
der
Spoel
R
e
or
g
anizin
g
a
nalysis
o
f corre
l
ation functions
.
commit
|
commitdiff
|
tree
2014-09-23
David van der Spoel
Fixes potential bug in neighborsea
r
ching
.
commit
|
commitdiff
|
tree
2014-09-17
David van d
e
r
S
poel
Merge
release-5-0 into master
commit
|
commitdiff
|
tree
2014-09-10
D
a
vid v
a
n
der Spoel
Remove
.
tpa,
.
t
p
b,
.
tpx,
.
trj
f
iles
.
Part of #1500
.
commit
|
commitdiff
|
tree
2014-08-30
Davi
d
van d
e
r Spoel
Fixes issu
e
with vsiten and
ve
r
let buff
e
rs
.
commit
|
commitdiff
|
tree
2014-07-05
David va
n
d
er Spoel
Fixed inconsistency in b
l
ocka ha
n
d
l
ing
.
commit
|
commitdiff
|
tree
2014-06-29
D
a
v
id van d
e
r Spo
e
l
Fi
x
e
s
#1532, SEGV in g_cu
r
rent
.
commit
|
commitdiff
|
tree
2014-06-25
D
a
vid van der Spoel
Added chec
k
for domai
n
d
e
com
p
osition and
s
h
ells
.
commit
|
commitdiff
|
tree
2014-06-24
D
avid van d
e
r
Sp
o
el
A
dded c
h
eck in g
r
ompp for
she
l
l
s
a
nd inpu
t
rec issues
.
commit
|
commitdiff
|
tree
2014-06-22
David
v
a
n
d
er Spoel
Implemented fatal error f
o
r
nstca
l
cenergy!=1 wi
t
h
shell
s
.
commit
|
commitdiff
|
tree
2014-06-13
Dav
i
d van
der
Spoe
l
Fi
x
memory
-
usage er
r
o
r in g_chi
commit
|
commitdiff
|
tree
2014-06-11
David van der Spoel
Fixes
b
ug where -e an
d
-
d
t flag
s
did
not work
anymo
r
e
.
commit
|
commitdiff
|
tree
2014-06-07
D
avid van der Spoel
Mer
g
e "
M
erge
r
elease-5-0
into
master"
commit
|
commitdiff
|
tree
2014-06-07
D
a
vid
van
der
S
poel
Me
r
g
e
r
e
lease-5-0
into master
commit
|
commitdiff
|
tree
2014-06-02
Da
v
id
v
an
d
er Sp
o
el
Fixed wrong jou
r
nal reference
i
n
ma
n
ual
commit
|
commitdiff
|
tree
2014-05-31
David van der Spoel
Pe
r
mit
trjconv to
r
ead an
d
w
rite velocities with TNG
.
.
.
commit
|
commitdiff
|
tree
2014-05-16
David van der Spo
e
l
Fixes a complicated bug in g_anaeig
.
commit
|
commitdiff
|
tree
2014-05-15
Dav
i
d
v
an der
S
p
oel
A
d
d
ed cmake profiling support
commit
|
commitdiff
|
tree
2014-04-02
David van de
r
Spoe
l
Removed poss
i
bility o
f
compiling w
i
th GSL
.
commit
|
commitdiff
|
tree
2014-03-31
David v
a
n
der Spoel
Fixed comp
i
lation issue
i
n f
g
rid
.
cpp du
e
to i
n
t/en
u
m
commit
|
commitdiff
|
tree
2014-03-06
David van
der Spoel
S
ix new
quotes from classic literat
u
r
e
.
commit
|
commitdiff
|
tree
2014-02-11
Da
v
i
d v
a
n der Sp
o
el
Fixed anothe
r
vmdio issue
.
commit
|
commitdiff
|
tree
2014-02-10
David van de
r
S
poe
l
Moved co
n
ditional cmake code
f
or vmdio
.
commit
|
commitdiff
|
tree
2014-01-28
David van der Spoel
Moved rando
m
number generato
r
code to
s
eparate dir
.
commit
|
commitdiff
|
tree
2014-01-18
Da
v
id van de
r
Spoel
This patc
h
m
o
ves the
s
tatistics library to its own
.
.
.
commit
|
commitdiff
|
tree
2014-01-17
David van der Spoel
This
patch moves preproc
e
s
sing headers to gmxprepr
o
cess
commit
|
commitdiff
|
tree
2014-01-15
D
a
vid van der
Spoe
l
This
p
atch moves the nrama
.
[ch] to t
h
e gmxan
a
dir
.
commit
|
commitdiff
|
tree
2014-01-13
David van d
e
r Spoel
Cl
e
aned
up list of G
R
OMACS authors
commit
|
commitdiff
|
tree
2014-01-09
David van der Spo
e
l
Fixed preci
s
ion
in thermal expan
s
ion coefficient calc
.
commit
|
commitdiff
|
tree
2013-12-23
David van der
Spoel
Fixed compilation i
s
sue du
e
to gcc4
.
8
commit
|
commitdiff
|
tree
2013-12-21
David
van der Spoel
More N
o
bel quotes and others
commit
|
commitdiff
|
tree
2013-11-07
David van der Spoel
12 new quotes
commit
|
commitdiff
|
tree
2013-09-30
David va
n
der Spoel
Cha
n
ge name of gmxdump
t
o dump and gmxcheck to
check
commit
|
commitdiff
|
tree
2013-09-29
David van der
S
poe
l
Fixes bug in processing virtu
a
l_sitesn in
g
r
o
mpp
.
commit
|
commitdiff
|
tree
2013-09-26
D
a
vi
d
van der Sp
o
el
Made MW of the
Vsite
p
article type
.
commit
|
commitdiff
|
tree
2013-09-21
David van der Spoel
Moved
n
gmx to C+
+
, renamed it to
vie
w
.
commit
|
commitdiff
|
tree
2013-08-30
Dav
i
d
v
an der Spoel
U
p
dated
g
_cluster
commit
|
commitdiff
|
tree
2013-07-24
David van der Spo
e
l
Fixe
s
#1312
u
nini
t
iali
z
e
d
er
r
or in g_enemat
.
commit
|
commitdiff
|
tree
2013-07-17
Da
v
id van
d
er Spoel
Added c
i
tation to free volume paper
.
commit
|
commitdiff
|
tree
2013-06-14
David v
a
n der Spoel
N
e
w
a
n
alysis tool
t
o com
p
ute t
h
e
f
ree volume
and tota
l
.
.
.
commit
|
commitdiff
|
tree
2013-05-30
D
avid van der Spoel
Fixes #1194
error
r
ea
d
ing 4
.
5
.
5 tpr
files with d
i
hres
commit
|
commitdiff
|
tree
2013-05-16
David va
n
der Spoel
Fixed two compilation issues
.
commit
|
commitdiff
|
tree
2013-05-02
Davi
d
v
an der Spoel
Fixes #1
2
3
8 g_hydorder does not call set_
p
b
c
.
commit
|
commitdiff
|
tree
2013-05-01
David van de
r
Spoe
l
M
e
rge "Upda
t
ed sou
r
ce for Van der Waals
rad
i
i
.
"
commit
|
commitdiff
|
tree
2013-04-25
David v
a
n
der Spoel
Updated
s
ource for
V
an der Waa
l
s ra
d
ii
.
commit
|
commitdiff
|
tree
2013-04-16
David van de
r
Spoel
Me
r
ge "
c
orrected gro
m
pp rvdw cha
r
ge-group radii check
.
.
.
commit
|
commitdiff
|
tree
2013-04-13
David van der Spoel
Merge "added mdrun
check for Verlet+perturbe
d
ato
m
s
.
.
.
commit
|
commitdiff
|
tree
2013-04-12
D
avid
v
an
der Spo
e
l
Merge "Add histogr
a
m
o
utpu
t
for
'
g
mx g
a
ngle'
.
"
commit
|
commitdiff
|
tree
2013-03-07
David van de
r
Spoel
Fi
x
es #1
1
83
P
BC bug in g_mindis
t
commit
|
commitdiff
|
tree
2013-02-15
David
v
an der Spoel
Merge
"Fixed an
initi
a
lization i
s
sue in gmx_d
i
poles
.
.
.
commit
|
commitdiff
|
tree
2013-02-13
D
a
v
i
d van der
Spoel
Plain te
x
t qu
o
tes
.
commit
|
commitdiff
|
tree
2013-01-14
David van der Spoel
M
e
rge "Fix
i
n
g trjco
n
v -sub"
i
n
t
o
re
l
ease
-
4-5-patch
e
s
commit
|
commitdiff
|
tree
2013-01-14
David van d
e
r Sp
o
el
Merge "Noting t
h
a
t
and why gmxdump -s -sys is broken
.
.
.
commit
|
commitdiff
|
tree
2013-01-11
David van der
Spoe
l
F
i
xes #994
c
onf
u
sion i
n
a
t
o
mp
r
op
.
commit
|
commitdiff
|
tree
2013-01-07
David v
a
n der Sp
o
e
l
Merge "
R
emove
d
reference to nonexistent f
i
le in g_h
e
l
ix
.
.
.
commit
|
commitdiff
|
tree
2012-11-27
David van der Spoel
Merge "Merge releas
e
-4-5-patch
e
s int
o
rel
e
as
e
-4-6"
.
.
.
commit
|
commitdiff
|
tree
2012-11-26
David van der Spoel
Fixes #10
3
5 NaN in
g_cluster
o
u
tput
.
commit
|
commitdiff
|
tree
2012-11-20
David van
d
er Spoel
Fixes bug in g_hbond that
m
ake
s
it produce f
a
tal error
.
commit
|
commitdiff
|
tree
2012-11-17
David van
d
er Spoel
Mer
g
e "Added grompp warning" into release-4-6
commit
|
commitdiff
|
tree
2012-11-17
David
van der S
p
oel
Merge "Remove
rest
o
f the xml support" in
t
o r
e
lease-4-
6
commit
|
commitdiff
|
tree
2012-11-16
David v
a
n de
r
Sp
o
el
Me
r
ge "Removes
u
n
u
s
ed f
i
l
e
s" into
r
elea
s
e-
4
-
6
commit
|
commitdiff
|
tree
2012-11-12
D
a
vid van der S
p
oel
Fixe
s
#10
2
0 options in g
_
enemat
commit
|
commitdiff
|
tree
2012-10-26
D
a
vid van der Spo
e
l
Merge "F
i
x
ed P
u
lp Fiction quote" into release-4-5-pa
t
c
h
es
commit
|
commitdiff
|
tree
2012-10-21
David van
der
S
poel
Fixed
Bug
#
5
9
3 about me
m
ory
h
ole in
t
rjcat
.
commit
|
commitdiff
|
tree
2012-10-13
David van der
Spoel
Merge
"
Fixing issues with replica
e
xchang
e
" into release-4-6
commit
|
commitdiff
|
tree
2012-10-12
Davi
d
va
n
de
r
Spoel
Merg
e
"[tools] g_sans -
a
d
d trajectory avereging"
commit
|
commitdiff
|
tree
2012-10-04
David
v
a
n der Spoel
Set retu
r
n value to FALSE (0)
in estimate_dt in libxd
r
f
.
c
commit
|
commitdiff
|
tree
2012-09-15
D
a
v
id van der Spoel
M
e
rge "Ada
p
ted NMR related d
a
ta to
n
ew pdb fo
r
ma
t
.
.
.
.
commit
|
commitdiff
|
tree
2012-09-07
Dav
i
d van der Spoel
Ada
p
ted NMR related data to new pdb format
.
commit
|
commitdiff
|
tree
2012-09-04
D
a
v
id van
der Spoel
Made
t
utorial
s
lightly less confusing
.
commit
|
commitdiff
|
tree
2012-08-16
D
a
vid
van der Spoel
Optio
n
a
l
computation of fluct
.
props in g_energy
.
Fixes
.
.
.
commit
|
commitdiff
|
tree
2012-07-15
David v
a
n der
Sp
o
el
M
e
rge "Aut
o
g
e
nerate g
r
o
macs
.
7 from programs
.
t
x
t" int
o
.
.
.
commit
|
commitdiff
|
tree
2012-07-05
David van der S
p
o
e
l
Merge "Improve ProgramI
n
fo and us
e
it everywhere
.
"
commit
|
commitdiff
|
tree
2012-06-30
Dav
i
d van der S
p
oel
Fi
x
ed bug in free
energ
y
calcu
l
ation for Morse potentials
commit
|
commitdiff
|
tree
2012-06-21
David
v
a
n der Spoe
l
Fixes #961 - Shake reports
w
rong er
r
or
commit
|
commitdiff
|
tree
2012-06-16
D
a
v
i
d
van der Spoel
F
i
xes #882 - looping
b
ug in trxio
.
c
commit
|
commitdiff
|
tree
2012-05-27
David
v
an
der Spoel
Merg
e
"added exp
l
icit sqr
t
f
to
t
he float
v
er
s
ion of
.
.
.
commit
|
commitdiff
|
tree
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