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Added additional constructor to StringStream class for convenience.
2015-08-28
David va
n
der Sp
o
el
Ad
d
ed
a
dditional const
r
u
c
to
r
to Str
i
n
g
Str
e
am
c
l
a
ss
.
.
.
commit
|
commitdiff
|
tree
2015-08-03
David v
a
n d
e
r
Spoe
l
M
a
de output from dum
p
ing
nei
g
htbor
l
ists easier to read
.
commit
|
commitdiff
|
tree
2015-07-31
D
avid van der Spoel
C
h
a
nge
initial
para
m
eters for testing expfit
.
commit
|
commitdiff
|
tree
2015-07-29
Dav
i
d van d
e
r Spoel
Code for
checking
x
vg files in testu
t
ils
.
commit
|
commitdiff
|
tree
2015-04-17
David v
a
n der Sp
o
el
Updated exponential fitting
to make it ro
b
ust
.
commit
|
commitdiff
|
tree
2015-04-09
David van
d
er
Spoel
Clarifi
e
d
comments for tim
e
-dependent electri
c
fields
.
commit
|
commitdiff
|
tree
2015-04-08
Davi
d
van der S
p
oel
Fixed
incorr
e
ct output o
f
gb_al
g
or
i
t
h
as sa_algor
i
thm
.
commit
|
commitdiff
|
tree
2015-03-02
David van
der Spoel
U
pda
t
ed docume
n
tation f
o
r electric fiel
d
s
.
commit
|
commitdiff
|
tree
2014-12-13
David van der Spoel
Four n
e
w quo
t
e
s
from around the wor
l
d
.
commit
|
commitdiff
|
tree
2014-11-28
David va
n
der Sp
o
e
l
F
i
xes rec
e
ntly i
n
troduc
e
d bug
in gmx an
a
lyze
.
commit
|
commitdiff
|
tree
2014-11-24
D
avid van
der
Spoel
Added warnings for ewald-geometry and surface-e
p
si
l
on
commit
|
commitdiff
|
tree
2014-10-28
Dav
i
d van der
S
p
o
el
E
ven m
o
re
refreshing quot
e
s
.
commit
|
commitdiff
|
tree
2014-10-14
Davi
d
van der Spoel
R
e
organizing analysis of correlation functi
o
ns
.
commit
|
commitdiff
|
tree
2014-09-23
David va
n
d
er Spoel
Fixes potentia
l
bug in neighborsear
c
h
i
ng
.
commit
|
commitdiff
|
tree
2014-09-17
David van der S
p
oe
l
Merge rel
e
ase-5-0
i
nto
m
aster
commit
|
commitdiff
|
tree
2014-09-10
D
a
vid van
der Spoel
R
e
mo
v
e
.
tpa,
.
t
pb,
.
tpx,
.
trj files
.
Pa
r
t of #1500
.
commit
|
commitdiff
|
tree
2014-08-30
David van der Spoel
Fix
e
s is
s
ue with vsit
e
n
a
nd ve
r
l
e
t b
u
ffe
r
s
.
commit
|
commitdiff
|
tree
2014-07-05
David van der Spoel
Fixed in
c
o
nsistency in blocka h
a
ndling
.
commit
|
commitdiff
|
tree
2014-06-29
Dav
i
d
van der Spoel
Fixes #15
3
2,
S
E
GV in
g
_current
.
commit
|
commitdiff
|
tree
2014-06-25
Da
v
i
d
van der Spoel
A
dded check for d
o
main
d
e
c
omposition a
n
d shells
.
commit
|
commitdiff
|
tree
2014-06-24
David van d
e
r
Spoel
Ad
d
ed check in grompp fo
r
shells
a
nd input
r
ec issues
.
commit
|
commitdiff
|
tree
2014-06-22
Davi
d
van d
e
r Sp
o
el
Imple
m
ented fatal er
r
o
r
for ns
t
calcenergy!=1 with
s
h
e
lls
.
commit
|
commitdiff
|
tree
2014-06-13
David van d
e
r
Spoel
Fix memory-u
s
age error in g
_
chi
commit
|
commitdiff
|
tree
2014-06-11
David van de
r
Sp
o
e
l
Fixes bug where
-e and
-dt flag
s
did not wo
r
k anymore
.
commit
|
commitdiff
|
tree
2014-06-07
Dav
i
d
van der Spoel
Merge "Merge release
-
5
-
0 i
n
t
o
ma
s
t
e
r"
commit
|
commitdiff
|
tree
2014-06-07
David v
a
n
d
er Spoel
Merge release-
5
-0 in
t
o
maste
r
commit
|
commitdiff
|
tree
2014-06-02
D
a
vid van
der Spoel
Fixe
d
wrong journal refer
e
nc
e
in
m
anual
commit
|
commitdiff
|
tree
2014-05-31
David van de
r
Sp
o
e
l
Perm
i
t
trjconv to re
a
d and
write v
e
locities with
TNG
.
.
.
commit
|
commitdiff
|
tree
2014-05-16
Da
v
id
v
an der Spoel
Fixes a co
m
pl
i
cated
b
ug
in g_ana
e
ig
.
commit
|
commitdiff
|
tree
2014-05-15
D
avid v
a
n d
e
r Spoel
A
dded
c
mak
e
profi
l
ing supp
o
rt
commit
|
commitdiff
|
tree
2014-04-02
Davi
d
van der
S
p
oel
Removed possibi
l
ity of com
p
iling with G
S
L
.
commit
|
commitdiff
|
tree
2014-03-31
David van der Spoel
Fixed compilation issue
i
n fgrid
.
cpp due to int
/
enum
commit
|
commitdiff
|
tree
2014-03-06
David van
d
er Spoel
Six n
e
w
q
uotes from clas
s
ic
literatur
e
.
commit
|
commitdiff
|
tree
2014-02-11
David van der S
p
oel
Fixed another
vm
d
io is
s
ue
.
commit
|
commitdiff
|
tree
2014-02-10
David v
a
n
de
r
Spoel
Mo
v
ed c
o
nditional cmake code
f
o
r vmdio
.
commit
|
commitdiff
|
tree
2014-01-28
Da
v
id van der Spoel
Moved random
n
umber generator code to separate dir
.
commit
|
commitdiff
|
tree
2014-01-18
David v
a
n der Spoe
l
This patch
moves the sta
t
ist
i
c
s libr
a
ry to
i
ts
o
wn
.
.
.
commit
|
commitdiff
|
tree
2014-01-17
Da
v
id van
de
r
Spoel
Thi
s
patch moves
p
r
eproc
e
ssing head
e
rs to
g
mxpreproce
s
s
commit
|
commitdiff
|
tree
2014-01-15
David van der
S
poel
T
h
is p
a
t
c
h
moves the nrama
.
[
c
h] to the gmxana dir
.
commit
|
commitdiff
|
tree
2014-01-13
D
a
vi
d
van der
S
poe
l
Cle
a
ned up
l
ist of GROMACS authors
commit
|
commitdiff
|
tree
2014-01-09
D
a
vi
d
v
a
n
der Spoel
F
i
x
ed precision in t
h
ermal
expansion coefficient cal
c
.
commit
|
commitdiff
|
tree
2013-12-23
David van der S
p
oel
F
ixe
d
compilation i
s
s
ue due to gcc4
.
8
commit
|
commitdiff
|
tree
2013-12-21
David van der Spoe
l
More Nob
e
l quotes
and others
commit
|
commitdiff
|
tree
2013-11-07
David van der S
p
oel
12 new
q
u
otes
commit
|
commitdiff
|
tree
2013-09-30
David van der Spoel
C
h
a
nge
n
ame of
gmxdum
p
to dump and
g
mxcheck t
o
c
heck
commit
|
commitdiff
|
tree
2013-09-29
Da
v
id
v
an der Spoel
Fixes
bug in proc
e
s
sing virtu
a
l_s
i
tesn in
g
rom
p
p
.
commit
|
commitdiff
|
tree
2013-09-26
David van der
Spoel
Made MW
o
f
the V
s
ite particle type
.
commit
|
commitdiff
|
tree
2013-09-21
David va
n
der
S
poel
Mov
e
d n
g
m
x to
C++,
renamed it to
v
i
ew
.
commit
|
commitdiff
|
tree
2013-08-30
Dav
i
d v
a
n de
r
Spoel
Updated g_cluster
commit
|
commitdiff
|
tree
2013-07-24
D
avid van
der Spoel
Fixes
#
1
3
12 uninitialized error in g_enemat
.
commit
|
commitdiff
|
tree
2013-07-17
Davi
d
van der
S
poel
Adde
d
citation to fr
e
e volume pape
r
.
commit
|
commitdiff
|
tree
2013-06-14
David
van d
e
r Spoel
New anal
y
sis tool to compute the fre
e
vol
u
me and t
o
tal
.
.
.
commit
|
commitdiff
|
tree
2013-05-30
David van
der Spoel
Fix
e
s
#119
4
error rea
d
ing 4
.
5
.
5 tpr files wi
t
h dihr
e
s
commit
|
commitdiff
|
tree
2013-05-16
David van der Spoel
Fixed two
c
om
p
ilati
o
n
i
s
sues
.
commit
|
commitdiff
|
tree
2013-05-02
David van d
e
r Spoel
Fixes #1238
g
_hyd
o
rde
r
d
oes not call set_pbc
.
commit
|
commitdiff
|
tree
2013-05-01
D
a
vid
v
a
n
der
Sp
o
el
Merge "Up
d
ated
s
ou
r
ce for Van der Waals ra
d
ii
.
"
commit
|
commitdiff
|
tree
2013-04-25
Da
v
id
v
an der Spoel
U
pd
a
ted sourc
e
for V
a
n
d
er Waals radi
i
.
commit
|
commitdiff
|
tree
2013-04-16
David van der Sp
o
el
Merge "corrected gro
m
pp rvdw char
g
e
-
group radii check
.
.
.
commit
|
commitdiff
|
tree
2013-04-13
David
van der Spoel
Me
r
g
e
"
added mdr
u
n c
h
eck for Ver
l
et+pert
u
rbed
a
toms
.
.
.
commit
|
commitdiff
|
tree
2013-04-12
David van d
e
r Spo
e
l
Merge "Ad
d
hist
o
gram out
p
ut for 'gmx gangle'
.
"
commit
|
commitdiff
|
tree
2013-03-07
David
v
a
n
der Spoel
Fi
x
es #118
3
PBC bu
g
i
n
g_mindist
commit
|
commitdiff
|
tree
2013-02-15
D
a
vid van der Spoel
Me
r
ge
"
F
ixed an initializatio
n
is
s
ue in gm
x
_dipoles
.
.
.
commit
|
commitdiff
|
tree
2013-02-13
David
van de
r
Spoel
P
l
ai
n
text
quotes
.
commit
|
commitdiff
|
tree
2013-01-14
David van
d
er Spo
e
l
Merge
"
Fixing trjconv -sub" in
t
o rele
a
se-4-5-p
a
tches
commit
|
commitdiff
|
tree
2013-01-14
David van
d
er Spoel
Merge "Noting t
h
at and why gmxd
u
mp -s -sys is b
r
o
k
en
.
.
.
commit
|
commitdiff
|
tree
2013-01-11
David van der Sp
o
e
l
F
i
xes #994 confus
i
on i
n
at
o
mprop
.
commit
|
commitdiff
|
tree
2013-01-07
David van der Sp
o
el
Me
r
ge "Removed referen
c
e to nonexisten
t
fi
l
e in g_helix
.
.
.
commit
|
commitdiff
|
tree
2012-11-27
David van der Spoel
Merge "Merg
e
release-4-5-patches int
o
release
-
4-6"
.
.
.
commit
|
commitdiff
|
tree
2012-11-26
David van
der
S
poel
Fi
x
es #1035 NaN
in g_cluste
r
out
p
ut
.
commit
|
commitdiff
|
tree
2012-11-20
Davi
d
v
an der
S
poel
F
i
xes bug in g_hbond t
h
at
m
akes
i
t produce
fatal err
o
r
.
commit
|
commitdiff
|
tree
2012-11-17
Davi
d
van der
S
poel
Merge "Added grompp warning" into release-4-6
commit
|
commitdiff
|
tree
2012-11-17
Dav
i
d van der
Spo
e
l
Merge "Remove rest of the xml sup
p
ort" into re
l
e
a
se-4-6
commit
|
commitdiff
|
tree
2012-11-16
David van der Spoel
Merge "Removes un
u
sed files"
into
r
el
e
ase-4-6
commit
|
commitdiff
|
tree
2012-11-12
Da
v
i
d van der S
p
oel
Fi
x
e
s
#1020 options in
g
_en
e
mat
commit
|
commitdiff
|
tree
2012-10-26
David van der
S
p
oel
Merge "Fixed Pulp Fiction quote
"
int
o
release-4-
5
-
patches
commit
|
commitdiff
|
tree
2012-10-21
David va
n
d
er Spoel
Fix
e
d
Bug #593 abou
t
memory h
o
le in
trjcat
.
commit
|
commitdiff
|
tree
2012-10-13
Davi
d
van
der Spoel
Merge
"Fix
i
ng issues wi
t
h
repl
i
ca exchange" into release
-
4-
6
commit
|
commitdiff
|
tree
2012-10-12
D
a
v
id van d
e
r
Spoel
Merge "[tools] g_
s
ans - add
traj
e
ctory
a
v
ereging"
commit
|
commitdiff
|
tree
2012-10-04
D
a
vi
d
van der Sp
o
el
Set return value to FALSE (0) in estima
t
e_dt
in libxdrf
.
c
commit
|
commitdiff
|
tree
2012-09-15
David van
d
er Spoel
Merge "Adapted
NMR related data to new pdb f
o
rmat
.
.
.
.
commit
|
commitdiff
|
tree
2012-09-07
David van der
S
poe
l
Adapted NMR rela
t
ed da
t
a
to new pdb for
m
at
.
commit
|
commitdiff
|
tree
2012-09-04
David van der Sp
o
e
l
Made tutori
a
l
s
lightly less
confusing
.
commit
|
commitdiff
|
tree
2012-08-16
David van der Spoe
l
Optional
computation of fluct
.
pro
p
s in g_e
n
ergy
.
F
i
xes
.
.
.
commit
|
commitdiff
|
tree
2012-07-15
D
a
v
id
va
n
der Spoel
Me
r
ge "
A
utogenerate gromacs
.
7 fro
m
pro
g
r
ams
.
tx
t
" into
.
.
.
commit
|
commitdiff
|
tree
2012-07-05
David
v
an
der Spoel
Me
r
ge
"Im
p
ro
v
e
P
rogramInfo and us
e
it
e
v
erywhere
.
"
commit
|
commitdiff
|
tree
2012-06-30
David
v
an der Spoel
Fixed bug in fre
e
e
nerg
y
cal
c
u
l
ation for
M
or
s
e potentials
commit
|
commitdiff
|
tree
2012-06-21
David
van der Spo
e
l
Fi
x
e
s #961 - Sh
a
ke r
e
ports wr
o
ng error
commit
|
commitdiff
|
tree
2012-06-16
Davi
d
van der Spoel
Fixes #882 -
l
o
o
ping bug in trxio
.
c
commit
|
commitdiff
|
tree
2012-05-27
David van
der Spoel
Merge "adde
d
e
xplicit
s
qrtf to the f
l
oat version of
.
.
.
commit
|
commitdiff
|
tree
2012-05-25
David van
der
Sp
o
e
l
Merge "grompp now retains the order of
bonds converted
.
.
.
commit
|
commitdiff
|
tree
2012-05-03
D
avid van der Spoel
Merg
e
"
Removed unused c
o
d
e
f
rom src/kernel/
.
"
commit
|
commitdiff
|
tree
2012-04-29
David van der Spoel
Mer
g
e "changed num
b
er o
f
iatoms for F_SETTLE
f
r
om 1
.
.
.
commit
|
commitdiff
|
tree
2012-04-29
Dav
i
d
van de
r
S
p
oel
Merge "add
e
d support for grap
h
s not starting at 0"
.
.
.
commit
|
commitdiff
|
tree
2012-04-26
Davi
d
van de
r
Spoel
Merge "[tools] g_sans - splited
out fixes
a
nd added
.
.
.
commit
|
commitdiff
|
tree
2012-04-26
Dav
i
d van der Spoel
Merge "Various improvem
e
nts t
o
shell c
o
d
e
"
i
nto r
e
l
ease
.
.
.
commit
|
commitdiff
|
tree
2012-04-16
David van
de
r
S
p
oel
Merge "Added s
u
pport
for dssp2
.
X with the
-
ver optio
n
.
.
.
commit
|
commitdiff
|
tree
2012-04-16
Davi
d
van de
r
Spoel
Mer
g
e "Expanded the
help tex
t
regarding
t
h
e -r2 and
.
.
.
commit
|
commitdiff
|
tree
2012-04-02
David van der Spoel
Merge "Imp
r
ov
e
d
pdb2gmx err
o
r message" into release
.
.
.
commit
|
commitdiff
|
tree
2012-03-18
D
a
vid van
der Spoel
Merge
"
Fix typo in Clan
g
C
Flags" into
r
elease
-
4-5-pat
c
h
e
s
commit
|
commitdiff
|
tree
2012-03-18
David
v
an der Spo
e
l
Merge "Merge release-4-5-p
a
t
ches into re
l
ea
s
e-4-6
"
.
.
.
commit
|
commitdiff
|
tree
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