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Removed four includes from legacyheaders/typedefs.h
2015-09-22
David van der S
p
oel
R
e
m
oved four
i
n
cludes
from
legacyhe
a
ders/t
y
pedefs
.
h
commit
|
commitdiff
|
tree
2015-09-22
David v
a
n der Spoel
Removed
l
egacyheade
r
s/typ
e
s/
c
o
mmrec_
f
wd
.
h from typedef
.
h
commit
|
commitdiff
|
tree
2015-09-10
David van der
S
poe
l
Moved content from
mdr
u
n
.
h
t
o
s
eparate headers
.
commit
|
commitdiff
|
tree
2015-09-10
D
a
vid va
n
der Spoel
R
e
moved
<
sys/typ
e
s
.
h> and "ty
p
es/constr
.
h" from
t
ypedefs
commit
|
commitdiff
|
tree
2015-09-09
David v
a
n
der Spoel
Remov
e
d file
i
o/trx
.
h
from typed
e
fs
.
h
commit
|
commitdiff
|
tree
2015-09-08
David van der Spoel
Mo
v
ed functio
n
s
ope
r
ating on fo
r
c
e
r
e
c
t
o separa
t
e header
.
commit
|
commitdiff
|
tree
2015-08-28
David
van der Spoel
Adde
d
energy
(
edr)
file type t
o
O
ptions headers
.
commit
|
commitdiff
|
tree
2015-08-28
David v
a
n der Spoel
Added additional constructor to
S
tringStream class
.
.
.
commit
|
commitdiff
|
tree
2015-08-03
David va
n
der Spoel
Made
ou
t
put from d
u
m
ping neight
b
o
r
lists easier to read
.
commit
|
commitdiff
|
tree
2015-07-31
David van der Spoel
C
h
ange
initial par
a
meters for testing expfit
.
commit
|
commitdiff
|
tree
2015-07-29
Davi
d
van der Spoel
Code for che
c
king xvg files in testuti
l
s
.
commit
|
commitdiff
|
tree
2015-04-17
David
v
an
der
S
po
e
l
U
p
dated exponential fitting to make it
r
obust
.
commit
|
commitdiff
|
tree
2015-04-09
David van d
e
r Spoel
Clar
i
f
i
ed comments
for time-dependent electr
i
c fields
.
commit
|
commitdiff
|
tree
2015-04-08
D
avid
v
an
d
e
r S
p
oel
Fix
e
d
i
n
c
orrect output of gb_algori
t
h as sa_algorithm
.
commit
|
commitdiff
|
tree
2015-03-02
David
v
an der Spo
e
l
Updated do
c
um
e
ntati
o
n for elect
r
i
c f
i
e
lds
.
commit
|
commitdiff
|
tree
2014-12-13
David van der Spoe
l
Four new quotes from around the world
.
commit
|
commitdiff
|
tree
2014-11-28
David van der Spoel
Fixes
r
ecently in
t
roduced bug in gmx analy
z
e
.
commit
|
commitdiff
|
tree
2014-11-24
D
avid
v
a
n
der Spoel
Adde
d
warnin
g
s for
e
wald-geome
t
ry and
s
urface-epsilon
commit
|
commitdiff
|
tree
2014-10-28
David
van der
Spoel
Even more re
f
re
s
hing quote
s
.
commit
|
commitdiff
|
tree
2014-10-14
Da
v
id van de
r
S
p
oel
Reorganizing ana
l
y
s
is of
correlati
o
n functions
.
commit
|
commitdiff
|
tree
2014-09-23
David van
d
er Spoe
l
Fix
e
s potential bug
i
n neighborsea
r
ch
i
n
g
.
commit
|
commitdiff
|
tree
2014-09-17
David van d
e
r Spoel
M
e
rge
r
ele
a
s
e
-5-0 into
m
a
ste
r
commit
|
commitdiff
|
tree
2014-09-10
Da
v
id van der
S
p
o
el
Remove
.
tpa
,
.
tpb
,
.
tpx,
.
t
r
j files
.
Pa
r
t
of #1500
.
commit
|
commitdiff
|
tree
2014-08-30
David van de
r
Sp
o
el
F
ixes issue with vsiten and verl
e
t b
u
ffers
.
commit
|
commitdiff
|
tree
2014-07-05
Dav
i
d van der Spoel
Fixed inconsi
s
tency in bloc
k
a handling
.
commit
|
commitdiff
|
tree
2014-06-29
Davi
d
van der Spoel
Fixes #1
5
3
2
, S
E
G
V in g_curren
t
.
commit
|
commitdiff
|
tree
2014-06-25
David v
a
n der Spoel
Added check for domain
d
ecomposition a
n
d sh
e
l
ls
.
commit
|
commitdiff
|
tree
2014-06-24
D
a
vid v
a
n
d
er Sp
o
el
Ad
d
e
d
check in gro
m
pp for
s
hells and
i
n
p
u
trec
i
ssues
.
commit
|
commitdiff
|
tree
2014-06-22
David v
a
n der Spoel
Implemented fa
t
al erro
r
for nstcalcenergy!=1 with shell
s
.
commit
|
commitdiff
|
tree
2014-06-13
D
a
vid van de
r
S
poel
Fix m
e
mory-
u
sage
e
rror
in g_chi
commit
|
commitdiff
|
tree
2014-06-11
D
a
vi
d
van de
r
Spoel
Fixes bug where -e and -dt flags did not wor
k
anymore
.
commit
|
commitdiff
|
tree
2014-06-07
David van der
Spoe
l
Merge "Merge release-5-0
into master"
commit
|
commitdiff
|
tree
2014-06-07
D
avid van der Spoel
M
e
rge release-5-0 in
t
o m
a
s
te
r
commit
|
commitdiff
|
tree
2014-06-02
David v
a
n
d
er
S
po
e
l
Fixed wrong journal re
f
erenc
e
in manual
commit
|
commitdiff
|
tree
2014-05-31
David van der S
p
oel
Perm
i
t trjconv to read and write velocities w
i
th TNG
.
.
.
commit
|
commitdiff
|
tree
2014-05-16
David
v
an der Spoel
Fixes a compli
c
ated
b
u
g
i
n g_anaeig
.
commit
|
commitdiff
|
tree
2014-05-15
Da
v
id van der Spoel
Added cmak
e
profiling
s
uppo
r
t
commit
|
commitdiff
|
tree
2014-04-02
Davi
d
van der Spoel
R
e
moved possibil
i
t
y of compiling with GS
L
.
commit
|
commitdiff
|
tree
2014-03-31
Da
v
i
d
van der Spoel
Fixe
d
co
m
pilation is
s
u
e
in fg
r
id
.
cpp due to int/enum
commit
|
commitdiff
|
tree
2014-03-06
David van der
Sp
o
e
l
S
i
x ne
w
quotes
f
rom
c
lassi
c
literature
.
commit
|
commitdiff
|
tree
2014-02-11
David van de
r
S
p
o
e
l
Fixe
d
anot
h
er vmdio issue
.
commit
|
commitdiff
|
tree
2014-02-10
Davi
d
van der Spoel
Move
d
condit
i
o
n
al cmake c
o
de f
o
r
v
mdio
.
commit
|
commitdiff
|
tree
2014-01-28
David
v
an der Spoel
M
o
ve
d
random nu
m
ber generator code to separate dir
.
commit
|
commitdiff
|
tree
2014-01-18
Dav
i
d van der Spoel
T
his
patch
m
oves
t
h
e st
a
tistics library to its own
.
.
.
commit
|
commitdiff
|
tree
2014-01-17
David
van der Spoe
l
T
h
is patch moves preproces
s
ing
h
eaders
to gmxp
r
e
proc
e
ss
commit
|
commitdiff
|
tree
2014-01-15
David van
d
er
S
p
o
el
This patc
h
mo
v
es
t
he nrama
.
[ch
]
to
t
he gmxana dir
.
commit
|
commitdiff
|
tree
2014-01-13
David
v
an der Spoel
Cleaned
u
p li
s
t of
G
RO
M
ACS a
u
thors
commit
|
commitdiff
|
tree
2014-01-09
David van der Spoel
Fix
e
d
precis
i
o
n
in thermal expansio
n
coeff
i
cient calc
.
commit
|
commitdiff
|
tree
2013-12-23
David van der Spoel
Fixed compilation
i
s
s
ue due to gcc4
.
8
commit
|
commitdiff
|
tree
2013-12-21
David van der Spoel
More Nobel quotes and
others
commit
|
commitdiff
|
tree
2013-11-07
Dav
i
d
van der S
p
oel
12
n
ew q
u
otes
commit
|
commitdiff
|
tree
2013-09-30
D
avid van
d
e
r Spoel
C
h
ange name
o
f
gmxd
u
m
p
t
o dump
and g
m
xcheck to
check
commit
|
commitdiff
|
tree
2013-09-29
David
v
an der Sp
o
el
Fixes b
u
g in p
r
ocessing virtual_sitesn
in g
r
o
m
p
p
.
commit
|
commitdiff
|
tree
2013-09-26
Davi
d
van der Spoel
M
ade MW of the V
s
ite particle type
.
commit
|
commitdiff
|
tree
2013-09-21
David van der Spoel
Moved ngmx
to C++, renamed it
t
o
view
.
commit
|
commitdiff
|
tree
2013-08-30
D
avid van
der
S
poe
l
Updated g_cluster
commit
|
commitdiff
|
tree
2013-07-24
David van der
S
poel
Fixes #1312 uninitialized err
o
r in g_enema
t
.
commit
|
commitdiff
|
tree
2013-07-17
David van der Spoel
Adde
d
citation to free volume paper
.
commit
|
commitdiff
|
tree
2013-06-14
David van der Spo
e
l
New analysis tool to
compute the free volume and tot
a
l
.
.
.
commit
|
commitdiff
|
tree
2013-05-30
Davi
d
van
der
S
p
o
e
l
Fixes #11
9
4 error
r
eading
4
.
5
.
5 tpr files with dihr
e
s
commit
|
commitdiff
|
tree
2013-05-16
David van der Spoel
Fixed two c
o
mpilation issue
s
.
commit
|
commitdiff
|
tree
2013-05-02
David van der Spoel
Fi
x
e
s #
1
238 g_hydorde
r
does not call set_pbc
.
commit
|
commitdiff
|
tree
2013-05-01
David van der Spoel
Merge "Update
d
source for Van der Waal
s
ra
d
i
i
.
"
commit
|
commitdiff
|
tree
2013-04-25
D
a
v
i
d van der
S
poel
Updated source f
o
r V
a
n der Wa
a
ls radi
i
.
commit
|
commitdiff
|
tree
2013-03-07
Da
v
id
v
a
n der
Spoe
l
Fixes
#1183 PBC bug in
g_mindi
s
t
commit
|
commitdiff
|
tree
2013-02-13
David van der Spoel
Plain tex
t
quot
e
s
.
commit
|
commitdiff
|
tree
2013-01-11
David v
a
n
der
S
p
o
el
Fixes
#
994 confusion in atomprop
.
commit
|
commitdiff
|
tree
2012-11-26
David
van
der Spoel
Fixes #
1
035 NaN i
n
g_clus
t
er output
.
commit
|
commitdiff
|
tree
2012-11-20
David van
der Spoel
Fixes bug i
n
g_hbond that makes
it pr
o
duce fatal
e
rror
.
commit
|
commitdiff
|
tree
2012-11-12
David va
n
d
er Spoel
Fi
x
es
#
1020 optio
n
s
in g_e
n
emat
commit
|
commitdiff
|
tree
2012-10-21
David van der Spoel
Fi
x
ed Bug #593 about mem
o
ry hole in trjcat
.
commit
|
commitdiff
|
tree
2012-10-04
David va
n
der Spoel
Set return value to FALSE (0) in estimate
_
dt in lib
x
drf
.
c
commit
|
commitdiff
|
tree
2012-09-15
David van de
r
Spoel
Me
r
g
e
"Ada
p
ted NMR related
d
ata
t
o
n
e
w pd
b
form
a
t
.
.
.
.
commit
|
commitdiff
|
tree
2012-09-07
Dav
i
d
van der S
p
o
e
l
Adapted NM
R
related data to ne
w
pdb form
a
t
.
commit
|
commitdiff
|
tree
2012-09-04
D
avid van der Spoel
Mad
e
tutorial slig
h
tly
l
ess confusin
g
.
commit
|
commitdiff
|
tree
2012-08-16
David van der
Sp
o
el
Optional computation of fluct
.
props in g
_
en
e
rgy
.
F
i
xes
.
.
.
commit
|
commitdiff
|
tree
2012-06-30
D
a
v
id van de
r
Spoel
Fixed bug in fre
e
e
nerg
y
calculation
for Morse potentials
commit
|
commitdiff
|
tree
2012-06-21
David van
d
er S
p
o
e
l
Fix
e
s #961 - Shake reports w
r
ong e
r
ror
commit
|
commitdiff
|
tree
2012-06-16
Davi
d
van der Sp
o
el
Fixes #882 - loop
i
ng bug in trx
i
o
.
c
commit
|
commitdiff
|
tree
2012-03-17
Dav
i
d van
d
er Spo
e
l
Remo
v
ed q
h
op file
s
from this branch
.
commit
|
commitdiff
|
tree
2012-03-10
David va
n
der Spoel
Vibration spectra from veloc
i
ty ACF or Normal modes
.
commit
|
commitdiff
|
tree
2012-01-31
David van
der Spoel
Changed order
of
p
aramete
r
s
in top fil
e
commit
|
commitdiff
|
tree
2012-01-25
David van der
Spoel
Added two new bonded f
u
nc
t
ions
.
commit
|
commitdiff
|
tree
2012-01-17
David van der Sp
o
e
l
Replace stderr by s
t
d
out
in e
d
itconf
te
r
minal output
.
.
.
commit
|
commitdiff
|
tree
2012-01-04
David
van der Spoel
Introduced fatal error in gr
o
m
pp for incorrect use
.
.
.
commit
|
commitdiff
|
tree
2011-09-21
David va
n
d
e
r Spoel
Commented out part
o
f this new program t
h
at w
a
s not
.
.
.
commit
|
commitdiff
|
tree
2011-09-21
David v
a
n
der Spoel
Fix
e
d documentation issue described i
n
redm
i
n
e
issue
.
.
.
commit
|
commitdiff
|
tree
2011-09-21
David van der Spoel
Fi
x
ed docume
n
t
a
tion issue desc
r
ibe
d
in red
m
i
n
e
issu
e
.
.
.
commit
|
commitdiff
|
tree
2011-09-19
David van der Spoel
F
ixed com
p
ilation issu
e
s
commit
|
commitdiff
|
tree
2011-09-19
David van der
S
poel
Resolved ger
r
i
t issue https://gerrit
.
gromacs
.
o
rg/#ch
a
nge,126
commit
|
commitdiff
|
tree
2011-05-23
D
a
vid van d
e
r
S
poel
Re-im
p
lem
e
nted th
e
fluctuation analysis, based on Enthalpy
.
.
.
commit
|
commitdiff
|
tree
2011-05-23
David van der
Spoel
Re-im
p
lement
e
d the fluctuation anal
y
sis, based o
n
Enthalpy
.
.
.
commit
|
commitdiff
|
tree
2011-04-10
D
avid van d
e
r Spoel
Merge bra
n
ch 'release
-
4-5-
p
atches' of
g
it
.
gr
o
macs
.
o
r
g
.
.
.
commit
|
commitdiff
|
tree
2011-04-10
David van d
e
r Sp
o
el
Added g
_
hydorder
.
1 man page
.
commit
|
commitdiff
|
tree
2011-04-06
David van de
r
Spoel
Fixed head
e
r for gmx_c
o
nect_
i
nit
commit
|
commitdiff
|
tree
2011-04-06
D
a
vid van der
Spoel
Fi
x
e
d
header for gmx_conect_i
n
it
commit
|
commitdiff
|
tree
2011-04-04
Da
v
i
d
van der S
p
oel
New entry
commit
|
commitdiff
|
tree
2011-01-22
D
avid van der
S
po
e
l
Fixe
d
bug 678 which was due to cal
l
ing gmx_fata
l
without
.
.
.
commit
|
commitdiff
|
tree
2011-01-22
David van der Spoel
Fixed b
u
g 678 whi
c
h was due
to c
a
lli
n
g gmx_fatal w
i
thout
.
.
.
commit
|
commitdiff
|
tree
2010-12-23
David van der Spoel
Mer
g
e branch 'r
e
l
e
a
s
e-4-5-patches'
commit
|
commitdiff
|
tree
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