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Removed include of types/ifunc.h from typedefs.h
2015-09-25
David
v
an
der
S
poel
Re
m
oved
include of types/
i
func
.
h from typedefs
.
h
commit
|
commitdiff
|
tree
2015-09-22
Dav
i
d
v
a
n
der Spoel
R
emoved fo
u
r includ
e
s from legacyhe
a
der
s
/typedefs
.
h
commit
|
commitdiff
|
tree
2015-09-22
D
a
vid v
a
n
der Spoel
Re
m
oved legacyheaders/t
y
pes/comm
r
ec_fwd
.
h
f
rom type
d
ef
.
h
commit
|
commitdiff
|
tree
2015-09-10
David
v
an der S
p
oel
Moved content
f
r
om mdrun
.
h
to se
p
arate
h
eader
s
.
commit
|
commitdiff
|
tree
2015-09-10
David van der Spoel
Re
m
oved
<
sys/types
.
h> and "ty
p
es/constr
.
h"
from typedefs
commit
|
commitdiff
|
tree
2015-09-09
D
a
vid van der
Spoel
Removed
f
ileio/trx
.
h
f
ro
m
typedefs
.
h
commit
|
commitdiff
|
tree
2015-09-08
David
van d
e
r Spoel
Moved
f
un
c
tions opera
t
ing o
n
forcerec t
o
separate header
.
commit
|
commitdiff
|
tree
2015-08-28
David van der Spoel
A
dded energ
y
(edr) file typ
e
to
O
pt
i
ons headers
.
commit
|
commitdiff
|
tree
2015-08-28
David van der Spoel
Added additional constr
u
ctor to StringStream cla
s
s
.
.
.
commit
|
commitdiff
|
tree
2015-08-03
Davi
d
van der
S
poel
M
a
de
o
utput from
dum
p
ing neightbo
r
l
i
sts
e
asier to read
.
commit
|
commitdiff
|
tree
2015-07-31
D
a
v
id van de
r
Spoel
Change initial
p
arame
t
e
rs for testing expfit
.
commit
|
commitdiff
|
tree
2015-07-29
D
a
vid va
n
de
r
S
p
oel
Code for checking xvg file
s
in tes
t
u
t
i
l
s
.
commit
|
commitdiff
|
tree
2015-04-17
David v
a
n der Spo
e
l
Up
d
at
e
d
expon
e
ntial
f
i
t
ting to make it robust
.
commit
|
commitdiff
|
tree
2015-04-09
Da
v
i
d van
der Spoel
Cl
a
rified com
m
ents for ti
m
e-depend
e
nt electric fields
.
commit
|
commitdiff
|
tree
2015-04-08
David van der
Spoel
Fix
e
d incorrect ou
t
put of g
b
_algorith a
s
sa_al
g
orithm
.
commit
|
commitdiff
|
tree
2015-03-02
David van der
Spoel
Up
d
ated docume
n
ta
t
ion for electric fields
.
commit
|
commitdiff
|
tree
2014-12-13
David van
der
S
poel
Four n
e
w q
u
otes
from around the worl
d
.
commit
|
commitdiff
|
tree
2014-11-28
David van der Spoel
Fixes
r
ecently
i
ntroduced
bug in gmx analyze
.
commit
|
commitdiff
|
tree
2014-11-24
David van
d
e
r Spoel
Added warnings for ew
a
ld-
g
eometry and surface-epsilon
commit
|
commitdiff
|
tree
2014-10-28
David
v
an der
Spoel
Even more r
e
freshing
quotes
.
commit
|
commitdiff
|
tree
2014-10-14
David van der Spoe
l
Reorganizin
g
analysis of corr
e
lation fun
c
ti
o
n
s
.
commit
|
commitdiff
|
tree
2014-09-23
Da
v
id va
n
der Spo
e
l
Fixes potential bug in neighborsearching
.
commit
|
commitdiff
|
tree
2014-09-17
Da
v
i
d va
n
de
r
Spoel
Merge release-5-0 into master
commit
|
commitdiff
|
tree
2014-09-10
Dav
i
d v
a
n d
e
r
S
po
e
l
Remove
.
t
p
a
,
.
tpb,
.
tpx,
.
trj files
.
Pa
r
t of #
1
500
.
commit
|
commitdiff
|
tree
2014-08-30
David van der Spoel
Fixes
i
s
s
ue
w
ith vsiten and ver
l
e
t buffe
r
s
.
commit
|
commitdiff
|
tree
2014-07-05
David van der Sp
o
el
Fixed inc
o
nsist
e
ncy
in blocka handlin
g
.
commit
|
commitdiff
|
tree
2014-06-29
David van der Spoel
Fixes #1532, SEGV
in g_current
.
commit
|
commitdiff
|
tree
2014-06-25
Dav
i
d van der Spoel
A
dded ch
e
ck for do
m
ain decompositi
o
n and shells
.
commit
|
commitdiff
|
tree
2014-06-24
David van der
Spoel
Added che
c
k
in
grompp f
o
r shells and inputrec issues
.
commit
|
commitdiff
|
tree
2014-06-22
David van der
Spoel
Im
p
leme
n
ted
fatal error
f
or nstcalcenergy!
=
1 with
shells
.
commit
|
commitdiff
|
tree
2014-06-13
David van der Spoel
F
i
x
memor
y
-usage error in
g_chi
commit
|
commitdiff
|
tree
2014-06-11
David van der Spo
e
l
Fixes bug where -e a
n
d -dt f
l
a
g
s did not work anymor
e
.
commit
|
commitdiff
|
tree
2014-06-07
Dav
i
d v
a
n
der S
p
oel
Merge "Merge release-5-
0
i
nt
o
master"
commit
|
commitdiff
|
tree
2014-06-07
D
a
vid van de
r
Spo
e
l
Merge
r
e
lease-
5
-0 into
master
commit
|
commitdiff
|
tree
2014-06-02
Da
v
id van der Sp
o
e
l
F
i
xe
d
wrong journal reference in manual
commit
|
commitdiff
|
tree
2014-05-31
David van der Spoel
Perm
i
t trjconv t
o
read and
write velocities with TNG
.
.
.
commit
|
commitdiff
|
tree
2014-05-16
David van
der
S
p
o
el
Fixe
s
a complicated bug in
g_anaeig
.
commit
|
commitdiff
|
tree
2014-05-15
Dav
i
d
v
an der Spoel
Added cmak
e
profiling support
commit
|
commitdiff
|
tree
2014-04-02
David van der Spoel
R
e
moved possibili
t
y of comp
i
ling with GS
L
.
commit
|
commitdiff
|
tree
2014-03-31
David van d
e
r Spoel
Fix
e
d compilation i
s
s
u
e
i
n
f
g
rid
.
cpp
d
ue to int/enum
commit
|
commitdiff
|
tree
2014-03-06
David van der Spoel
Six
n
ew
quotes from classic literatur
e
.
commit
|
commitdiff
|
tree
2014-02-11
David van der
S
poe
l
Fixed another
v
m
d
i
o issue
.
commit
|
commitdiff
|
tree
2014-02-10
David va
n
der Spoel
Moved con
d
itional
c
make cod
e
fo
r
vmdio
.
commit
|
commitdiff
|
tree
2014-01-28
D
avid van der Sp
o
el
Moved random number generator code to
sep
a
r
a
t
e
d
i
r
.
commit
|
commitdiff
|
tree
2014-01-18
David van
der Spoel
This patch mo
v
e
s the sta
t
istics libra
r
y to its own
.
.
.
commit
|
commitdiff
|
tree
2014-01-17
David van der Spoel
Thi
s
pa
t
ch moves
preprocessi
n
g
h
eaders
t
o g
m
x
p
r
eprocess
commit
|
commitdiff
|
tree
2014-01-15
Dav
i
d
v
a
n d
e
r Spoel
This
patch moves the n
r
ama
.
[ch] to the gmxana dir
.
commit
|
commitdiff
|
tree
2014-01-13
Da
v
id van der Spoel
Cleaned
up list of GROMACS authors
commit
|
commitdiff
|
tree
2014-01-09
D
a
v
i
d
van
d
er S
p
oel
Fixed
p
r
e
cision in therma
l
expa
n
sion coefficient
calc
.
commit
|
commitdiff
|
tree
2013-12-23
David v
a
n de
r
Spoel
Fi
x
ed
compilati
o
n issue d
u
e
to gcc4
.
8
commit
|
commitdiff
|
tree
2013-12-21
David van der Spoel
Mo
r
e Nob
e
l
quotes and others
commit
|
commitdiff
|
tree
2013-11-07
David van der Spoel
12 new
q
uotes
commit
|
commitdiff
|
tree
2013-09-30
David van
de
r
Spoel
Ch
a
ng
e
nam
e
of
g
m
xdump to dump and gmxche
c
k
to chec
k
commit
|
commitdiff
|
tree
2013-09-29
Dav
i
d
van der
S
poe
l
F
ixes bug in processing virtual
_
sitesn in gromp
p
.
commit
|
commitdiff
|
tree
2013-09-26
David van der Spoel
Made
MW of
the Vsite par
t
icle typ
e
.
commit
|
commitdiff
|
tree
2013-09-21
David
van d
e
r Sp
o
e
l
M
oved ngmx
t
o C++, r
e
nam
e
d it to vi
e
w
.
commit
|
commitdiff
|
tree
2013-08-30
D
a
v
id van d
e
r Spoel
Up
d
ated
g_cluster
commit
|
commitdiff
|
tree
2013-07-24
David van
d
er Sp
o
el
Fixes
#
1312 uninitialized error in
g
_enemat
.
commit
|
commitdiff
|
tree
2013-07-17
D
avid van de
r
S
p
oel
Added
citation to free v
o
l
u
me paper
.
commit
|
commitdiff
|
tree
2013-06-14
David v
a
n
d
er Spoel
New analysis tool to
c
ompu
t
e
t
he free vol
u
me and
t
otal
.
.
.
commit
|
commitdiff
|
tree
2013-05-30
Dav
i
d v
a
n de
r
S
p
o
el
F
ixes
#
1194 error reading 4
.
5
.
5 tpr files with dihres
commit
|
commitdiff
|
tree
2013-05-16
David van der Spoel
F
ixed two compilation issues
.
commit
|
commitdiff
|
tree
2013-05-02
Dav
i
d van der S
p
oe
l
F
i
xes #1238 g_hydorde
r
d
oes no
t
call set_pbc
.
commit
|
commitdiff
|
tree
2013-05-01
David van der Spoel
M
e
rge "
U
pdated sour
c
e
f
or Van der Waals radii
.
"
commit
|
commitdiff
|
tree
2013-04-25
David van der Spoel
U
p
dat
e
d source for Van d
e
r Waals
r
adii
.
commit
|
commitdiff
|
tree
2013-03-07
Dav
i
d van de
r
S
poel
Fi
x
es #1183 PBC bu
g
i
n
g_mindist
commit
|
commitdiff
|
tree
2013-02-13
Dav
i
d
v
an der Spoel
Plain
t
ex
t
quotes
.
commit
|
commitdiff
|
tree
2013-01-11
David van d
e
r
Spoel
Fixes #
9
94 confu
s
ion
i
n
a
t
omprop
.
commit
|
commitdiff
|
tree
2012-11-26
D
a
vid van der Spoel
Fixes #1035 NaN
in
g
_cl
u
ster output
.
commit
|
commitdiff
|
tree
2012-11-20
D
avid van der S
p
o
e
l
Fixes bug in g_hbo
n
d that makes
it
p
r
oduce fatal
e
rror
.
commit
|
commitdiff
|
tree
2012-11-12
David van der
S
p
oel
Fixe
s
#1020 optio
n
s in g_enem
a
t
commit
|
commitdiff
|
tree
2012-10-21
David
v
an der Sp
o
el
Fixe
d
Bug #593
a
bout me
m
o
r
y hole in trjca
t
.
commit
|
commitdiff
|
tree
2012-10-04
David van der Spoel
Set ret
u
rn value t
o
FALSE (0) in
estima
t
e_dt in libx
d
r
f
.
c
commit
|
commitdiff
|
tree
2012-09-15
David
van der Spoel
Me
r
ge "A
d
apted NMR related d
a
ta to
new pdb format
.
.
.
.
commit
|
commitdiff
|
tree
2012-09-07
David van der Spoel
Ada
p
te
d
N
M
R relat
e
d data
t
o new pdb format
.
commit
|
commitdiff
|
tree
2012-09-04
Da
v
id van
d
e
r Spo
e
l
Made tutorial slightly les
s
co
n
fus
i
ng
.
commit
|
commitdiff
|
tree
2012-08-16
Davi
d
v
an d
e
r
Spoel
Optional
c
o
m
putation of
f
luct
.
props in g
_
energy
.
Fixes
.
.
.
commit
|
commitdiff
|
tree
2012-06-30
David va
n
der Sp
o
el
Fixe
d
bug in free
e
nergy
calculatio
n
for Mor
s
e potenti
a
l
s
commit
|
commitdiff
|
tree
2012-06-21
David van der Spoel
Fi
x
e
s
#961 -
Shake rep
o
rts
wrong error
commit
|
commitdiff
|
tree
2012-06-16
Dav
i
d van der S
p
oe
l
F
ixes #88
2
- l
o
oping bug in t
r
xi
o
.
c
commit
|
commitdiff
|
tree
2012-03-17
Davi
d
v
a
n der Spoel
Rem
o
ved qhop fi
l
es
f
rom this branc
h
.
commit
|
commitdiff
|
tree
2012-03-10
David
v
an der S
p
oel
Vibrat
i
on spectra from velocity ACF or Normal
modes
.
commit
|
commitdiff
|
tree
2012-01-31
D
a
v
i
d van der Spoel
Changed order of
parameter
s
in to
p
file
commit
|
commitdiff
|
tree
2012-01-25
Da
v
id
van d
e
r
Spoel
Added two n
e
w
b
o
n
ded fu
n
c
t
ions
.
commit
|
commitdiff
|
tree
2012-01-17
Da
v
id van de
r
Sp
o
el
Replace stderr
b
y
s
t
dout in ed
i
tconf terminal output
.
.
.
commit
|
commitdiff
|
tree
2012-01-04
D
a
vid van
d
e
r
Spoel
Introd
u
ced
fatal
e
rror in grompp for incorre
c
t use
.
.
.
commit
|
commitdiff
|
tree
2011-09-21
David
v
a
n de
r
Spoe
l
Commen
t
ed out part of this new pr
o
gram that was n
o
t
.
.
.
commit
|
commitdiff
|
tree
2011-09-21
Davi
d
v
a
n
der Spo
e
l
F
i
xed do
c
u
m
ent
a
tion
i
ssu
e
d
es
c
ribed in redmine is
s
ue
.
.
.
commit
|
commitdiff
|
tree
2011-09-21
David van der Spoel
Fix
e
d
documentati
o
n issu
e
described
i
n redmine issue
.
.
.
commit
|
commitdiff
|
tree
2011-09-19
Da
v
i
d
v
a
n
der Spoel
Fixed compilati
o
n
iss
u
es
commit
|
commitdiff
|
tree
2011-09-19
David v
a
n der Spoel
Res
o
lved ger
r
it issue h
t
t
p
s://gerrit
.
groma
c
s
.
o
rg/#change,12
6
commit
|
commitdiff
|
tree
2011-05-23
David va
n
d
e
r
S
poe
l
Re
-
implement
e
d the fluctuation
a
nalysis, based on Enthalpy
.
.
.
commit
|
commitdiff
|
tree
2011-05-23
D
a
vid van der Spoel
R
e
-implemented the fluctua
t
io
n
ana
l
y
sis, based on Enth
a
lp
y
.
.
.
commit
|
commitdiff
|
tree
2011-04-10
Da
v
id v
a
n der Spoel
M
e
rge bran
c
h 're
l
ease-4-5-
p
atches'
o
f git
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2011-04-10
D
a
vid van der Spoel
A
dded
g_
h
ydord
e
r
.
1 man page
.
commit
|
commitdiff
|
tree
2011-04-06
David v
a
n d
e
r
Spoel
Fixe
d
header for gmx_conect_init
commit
|
commitdiff
|
tree
2011-04-06
D
avid v
a
n
d
er Spo
e
l
Fixed
h
e
ade
r
for
g
m
x
_co
n
ect
_
ini
t
commit
|
commitdiff
|
tree
2011-04-04
David v
a
n der Sp
o
el
New ent
r
y
commit
|
commitdiff
|
tree
2011-01-22
David
v
an der Spoel
Fi
x
ed bug 678 which was due
to c
a
l
ling gmx_fatal
withou
t
.
.
.
commit
|
commitdiff
|
tree
2011-01-22
David van der Sp
o
e
l
Fixed bug 678 wh
i
ch was due to ca
l
ling gmx_f
a
tal without
.
.
.
commit
|
commitdiff
|
tree
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