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Four new quotes from around the world.
2014-12-13
David van der Spoel
Four new quot
e
s from
ar
o
und the worl
d
.
commit
|
commitdiff
|
tree
2014-11-28
David
van der
Spoel
Fi
x
es recen
t
ly introduced bug in
g
mx
analyze
.
commit
|
commitdiff
|
tree
2014-11-24
David van der
S
poel
Added war
n
ings for
e
wald-g
e
ometry and surfa
c
e-epsilon
commit
|
commitdiff
|
tree
2014-10-28
David v
a
n
d
e
r Sp
o
el
Even
more refreshing quotes
.
commit
|
commitdiff
|
tree
2014-10-14
D
a
v
i
d v
a
n
d
er Spo
e
l
Reorganiz
i
n
g analysis of correlation func
t
ions
.
commit
|
commitdiff
|
tree
2014-09-23
D
a
v
i
d van der
Spoel
F
i
xes potential bug in neighborsearching
.
commit
|
commitdiff
|
tree
2014-09-17
David v
a
n d
e
r Spoel
Mer
g
e release-5-0 int
o
maste
r
commit
|
commitdiff
|
tree
2014-09-10
D
avid van
d
er
Spoel
Re
m
o
ve
.
tpa,
.
t
p
b,
.
tpx,
.
trj files
.
Part of #
1
5
0
0
.
commit
|
commitdiff
|
tree
2014-08-30
Davi
d
van de
r
Sp
o
e
l
F
i
xe
s
issue wi
t
h
vs
i
t
en
and verlet buffers
.
commit
|
commitdiff
|
tree
2014-07-05
D
avid van der
S
poe
l
F
i
xed in
c
o
n
sistency in blo
c
ka handli
n
g
.
commit
|
commitdiff
|
tree
2014-06-29
David
v
an der Spoel
Fixes #1532, SEGV in g_
c
urrent
.
commit
|
commitdiff
|
tree
2014-06-25
David
v
an der Spoel
Added check for domai
n
decom
p
osition and shell
s
.
commit
|
commitdiff
|
tree
2014-06-24
David van der Spoel
Added ch
e
c
k in grompp for shells an
d
in
p
utrec issues
.
commit
|
commitdiff
|
tree
2014-06-22
David van der S
p
oel
Implemented
fatal error for
n
stca
l
cenergy!=1
w
ith shells
.
commit
|
commitdiff
|
tree
2014-06-13
David
v
an der Spoel
F
ix
memory-usage error in g
_
chi
commit
|
commitdiff
|
tree
2014-06-11
Da
v
id van der Spoel
Fixes bug wher
e
-e
an
d
-dt f
l
ags d
i
d not work anymore
.
commit
|
commitdiff
|
tree
2014-06-07
Davi
d
van d
e
r Spoel
Merg
e
"Me
r
g
e re
l
ease-5-0 into
m
a
s
ter
"
commit
|
commitdiff
|
tree
2014-06-07
David
van der Spoel
Me
r
g
e
r
e
lease-5-0
i
nto master
commit
|
commitdiff
|
tree
2014-06-02
D
a
v
i
d
va
n
der Spoel
Fixed
wron
g
journal reference in manual
commit
|
commitdiff
|
tree
2014-05-31
Da
v
id
v
an der
S
p
oel
Permit trjconv to read and
writ
e
veloci
t
ies with TNG
.
.
.
commit
|
commitdiff
|
tree
2014-05-16
D
a
vid van der Spoel
Fixes a
complicated bug in g_ana
e
i
g
.
commit
|
commitdiff
|
tree
2014-05-15
David van der Spoel
Added cmake pro
f
i
l
ing
s
u
p
p
ort
commit
|
commitdiff
|
tree
2014-04-02
Da
v
i
d van der Spoe
l
R
e
moved p
o
ssibi
l
ity of compi
l
i
n
g
with G
S
L
.
commit
|
commitdiff
|
tree
2014-03-31
David van der Spoel
Fixed compilation i
s
sue in fgrid
.
cpp due to int/e
n
um
commit
|
commitdiff
|
tree
2014-03-06
Da
v
id van
der Sp
o
el
Six new quotes
f
rom cla
s
sic
l
i
tera
t
ure
.
commit
|
commitdiff
|
tree
2014-02-11
D
avid van der Spoel
Fixed anothe
r
vmdio issue
.
commit
|
commitdiff
|
tree
2014-02-10
Davi
d
van d
e
r Spoel
M
oved conditio
n
al
c
m
a
ke code for
vmdio
.
commit
|
commitdiff
|
tree
2014-01-28
David van der Spoe
l
Moved rand
o
m n
u
mber generator code to s
e
parate dir
.
commit
|
commitdiff
|
tree
2014-01-18
D
avid van
der Spoel
Thi
s
p
atch
m
oves the statistics library
to its own
.
.
.
commit
|
commitdiff
|
tree
2014-01-17
David van der Spoel
This patch moves pre
p
ro
c
es
s
ing he
a
d
e
rs to gmxprepr
o
cess
commit
|
commitdiff
|
tree
2014-01-15
Da
v
i
d
v
an
der Spoel
This patch mov
e
s the nrama
.
[
c
h
]
to the gmxana dir
.
commit
|
commitdiff
|
tree
2014-01-13
David van der
Sp
o
e
l
Cleaned up list
of GRO
M
A
CS
a
utho
r
s
commit
|
commitdiff
|
tree
2014-01-09
David
van der
Sp
o
e
l
Fi
x
ed precisi
o
n
i
n thermal expansion coefficie
n
t calc
.
commit
|
commitdiff
|
tree
2013-12-23
David
van der Spoel
Fi
x
ed compila
t
ion issue due t
o
gcc4
.
8
commit
|
commitdiff
|
tree
2013-12-21
David van
der Spoel
More Nobel quotes and o
t
hers
commit
|
commitdiff
|
tree
2013-11-07
David
van der S
p
oel
12 n
e
w quotes
commit
|
commitdiff
|
tree
2013-09-30
David van der Spoe
l
C
h
a
nge
n
a
me of gmx
d
ump t
o
d
u
mp and
g
m
x
c
h
eck to check
commit
|
commitdiff
|
tree
2013-09-29
D
avi
d
van der
Spoel
Fixes bu
g
in processing virtual_s
i
tesn in g
r
ompp
.
commit
|
commitdiff
|
tree
2013-09-26
Da
v
i
d
van der Sp
o
el
Made MW of t
h
e
V
s
i
te part
i
c
l
e typ
e
.
commit
|
commitdiff
|
tree
2013-09-21
David van de
r
S
p
o
el
Moved
ngmx
to C++, rena
m
e
d it t
o
v
iew
.
commit
|
commitdiff
|
tree
2013-08-30
Da
v
id va
n
der Spo
e
l
Updated g_cluste
r
commit
|
commitdiff
|
tree
2013-07-24
David van
der S
p
oel
Fix
e
s #
1
3
1
2 unini
t
ialized error in g_enemat
.
commit
|
commitdiff
|
tree
2013-07-17
David
van de
r
Spoel
Added citation to free vo
l
ume p
a
per
.
commit
|
commitdiff
|
tree
2013-06-14
David va
n
de
r
S
p
oel
New
a
nalysis too
l
to c
o
mput
e
the f
r
ee volume and total
.
.
.
commit
|
commitdiff
|
tree
2013-05-30
David
v
an der S
p
oel
Fixes
#1194 err
o
r
reading
4
.
5
.
5 tpr fil
e
s with dihres
commit
|
commitdiff
|
tree
2013-05-16
Davi
d
van
d
er
S
poel
Fixed two comp
i
lat
i
on iss
u
e
s
.
commit
|
commitdiff
|
tree
2013-05-02
David van
der
Spoel
Fixes
#1238 g_hydorder doe
s
not call set_pbc
.
commit
|
commitdiff
|
tree
2013-05-01
David van
d
er Spoel
M
e
r
g
e
"
Updated sour
c
e fo
r
Van der W
a
als radii
.
"
commit
|
commitdiff
|
tree
2013-04-25
D
avid van
der Spoel
Updated s
o
urce for Va
n
d
er
Waals radii
.
commit
|
commitdiff
|
tree
2013-04-16
David
van der
Spoel
Merge "
c
orrected gr
o
mpp
r
vdw c
h
ar
g
e-group
ra
d
ii check
.
.
.
commit
|
commitdiff
|
tree
2013-04-13
Dav
i
d van
der Spo
e
l
Me
r
ge
"added mdrun check for Verlet+perturbed at
o
m
s
.
.
.
commit
|
commitdiff
|
tree
2013-04-12
D
avid
van der Spoel
Merge "Add his
t
ogra
m
output f
o
r
'
g
m
x
g
angle'
.
"
commit
|
commitdiff
|
tree
2013-03-07
Da
v
id van der Spoel
Fixes #1183 PBC bug
in g_mindist
commit
|
commitdiff
|
tree
2013-02-15
David van der Spoel
Merge "Fixed an init
i
a
l
ization issue in gmx_
d
ip
o
les
.
.
.
commit
|
commitdiff
|
tree
2013-02-13
Dav
i
d van der Spoe
l
P
lain
text quotes
.
commit
|
commitdiff
|
tree
2013-01-14
David
v
an de
r
Spoel
Merge "Fixi
n
g
t
r
jconv -sub" into release-4-5-patche
s
commit
|
commitdiff
|
tree
2013-01-14
D
a
vid va
n
der
S
p
oe
l
Merg
e
"N
o
ting th
a
t
a
nd why gmxdump
-s -sys is brok
e
n
.
.
.
commit
|
commitdiff
|
tree
2013-01-11
David
v
an der Spoel
Fixe
s
#994 confusion in
a
tomprop
.
commit
|
commitdiff
|
tree
2013-01-07
Davi
d
van de
r
S
p
oe
l
Me
r
g
e
"Remov
e
d referenc
e
t
o
n
o
nexistent fil
e
in g_helix
.
.
.
commit
|
commitdiff
|
tree
2012-11-27
David van der Spoel
Merge
"M
e
rge release-4-5-
p
atches
into release-4-6"
.
.
.
commit
|
commitdiff
|
tree
2012-11-26
D
avi
d
van der Spoel
Fix
e
s
#1035 NaN in g_
c
luster
o
utput
.
commit
|
commitdiff
|
tree
2012-11-20
David van der Spoel
Fix
e
s bug
in g_hbond t
h
at m
a
kes i
t
produce f
a
t
a
l error
.
commit
|
commitdiff
|
tree
2012-11-17
David van der Spoel
Merge "Added grompp w
a
rning" into
r
elease-4-6
commit
|
commitdiff
|
tree
2012-11-17
David van der Spo
e
l
Mer
g
e "
R
emove
rest
of the xml support" into releas
e
-4-6
commit
|
commitdiff
|
tree
2012-11-16
Dav
i
d
van der S
p
oel
Merge
"
Removes un
u
sed files" into release-
4
-6
commit
|
commitdiff
|
tree
2012-11-12
David
va
n
de
r
Spo
e
l
Fixes #
1
0
2
0 options in g
_
enemat
commit
|
commitdiff
|
tree
2012-10-26
D
avid van der Sp
o
el
Mer
g
e "Fixed
P
u
l
p Fiction q
u
ote" into rel
e
as
e
-4-5-patche
s
commit
|
commitdiff
|
tree
2012-10-21
D
a
vid van der S
p
o
el
Fi
x
e
d
Bu
g
#59
3
a
b
o
u
t memory hole in trjc
a
t
.
commit
|
commitdiff
|
tree
2012-10-13
David va
n
der Spoel
M
erge "Fixing issues with replica exchange" into re
l
ease
-
4-6
commit
|
commitdiff
|
tree
2012-10-12
David van der Spoel
Merge "[tools] g_s
a
ns -
a
dd tra
j
ectory avereg
i
n
g
"
commit
|
commitdiff
|
tree
2012-10-04
David van
der Spoel
S
e
t return
v
alue to FAL
S
E (0) in es
t
imate_dt in l
i
bxdrf
.
c
commit
|
commitdiff
|
tree
2012-09-15
Dav
i
d v
a
n
der Sp
o
e
l
M
erge "Adapte
d
NMR related dat
a
to new pdb fo
r
mat
.
.
.
.
commit
|
commitdiff
|
tree
2012-09-07
David van de
r
Spoel
Adapt
e
d NMR related da
t
a to
new pd
b
format
.
commit
|
commitdiff
|
tree
2012-09-04
David van der Spoel
Made tu
t
orial slightl
y
l
ess confusing
.
commit
|
commitdiff
|
tree
2012-08-16
D
a
vid van d
e
r Spoe
l
Optional
c
o
m
putation of fluct
.
props i
n
g_energy
.
F
i
xes
.
.
.
commit
|
commitdiff
|
tree
2012-07-15
David van
d
er Spoel
Merge "Au
t
ogenerate groma
c
s
.
7 from programs
.
t
x
t
"
i
n
to
.
.
.
commit
|
commitdiff
|
tree
2012-07-05
David v
a
n der Spoel
M
erge "Improve P
r
ogr
a
m
I
nf
o
and use i
t
e
very
w
here
.
"
commit
|
commitdiff
|
tree
2012-06-30
D
a
vid va
n
der Spoel
Fixed
b
u
g
in
free energy calcula
t
ion for Morse potenti
a
ls
commit
|
commitdiff
|
tree
2012-06-21
David van der
Spoel
Fixes #961 - Shake reports
w
ro
n
g
erro
r
commit
|
commitdiff
|
tree
2012-06-16
D
avid
v
an de
r
Spoel
Fixes #882 - looping bug
i
n
trx
i
o
.
c
commit
|
commitdiff
|
tree
2012-05-27
Dav
i
d
van
der Spoel
Merge "add
e
d explic
i
t sqrtf
t
o the float version
o
f
.
.
.
commit
|
commitdiff
|
tree
2012-05-25
David van d
e
r Spoel
Merge "gro
m
pp now retains the order
o
f bo
n
d
s
conv
e
r
ted
.
.
.
commit
|
commitdiff
|
tree
2012-05-03
David van
der Spoel
Merge "Removed unused c
o
d
e
fr
o
m src/kernel/
.
"
commit
|
commitdiff
|
tree
2012-04-29
David van der Spoel
M
erge
"
cha
n
ged
n
umber of
iatoms
f
or F
_
SETTLE from 1
.
.
.
commit
|
commitdiff
|
tree
2012-04-29
Dav
i
d van d
e
r
Spoel
Merge
"
added su
p
port
f
or
g
raphs
not starting
a
t 0"
.
.
.
commit
|
commitdiff
|
tree
2012-04-26
D
avid van de
r
S
poel
Merge "
[
tools] g_sans - sp
l
ited out fixes and ad
d
e
d
.
.
.
commit
|
commitdiff
|
tree
2012-04-26
Dav
i
d van der Spoel
Merge "Various i
m
p
r
ovements
to shell co
d
e" in
t
o re
l
e
ase
.
.
.
commit
|
commitdiff
|
tree
2012-04-16
David
van de
r
Spoel
Me
r
ge "Add
e
d support
for dssp2
.
X
with the
-
ver opt
i
o
n
.
.
.
commit
|
commitdiff
|
tree
2012-04-16
Dav
i
d v
a
n der Spoel
Merge
"
Expanded the hel
p
t
e
xt r
e
g
ard
i
ng the -r2
an
d
.
.
.
commit
|
commitdiff
|
tree
2012-04-02
David van der Spo
e
l
Merge "Improved pdb2gmx error message" in
t
o re
l
ease
.
.
.
commit
|
commitdiff
|
tree
2012-03-18
D
avid van
d
e
r
Sp
o
e
l
Mer
g
e "Fix typo in Cl
a
ng CFla
g
s" i
n
to rele
a
se-4-5
-
patches
commit
|
commitdiff
|
tree
2012-03-18
David van der Spoel
Merge "Merge re
l
ease-4-5-pa
t
c
h
es into release-4-6"
.
.
.
commit
|
commitdiff
|
tree
2012-03-17
David
van der
Spoel
R
em
o
ved
qhop
f
iles from this
br
a
nch
.
commit
|
commitdiff
|
tree
2012-03-10
David va
n
der
S
poel
Vibr
a
tion spectra from
vel
o
city ACF
or Normal
modes
.
commit
|
commitdiff
|
tree
2012-03-09
Davi
d
van der Spoel
Me
r
ge "Imp
r
oved crypt
i
c error messag
e
" into release
.
.
.
commit
|
commitdiff
|
tree
2012-03-08
David
v
an der Spoel
Mer
g
e "Minimal su
p
po
r
t for Clan
g
"
in
t
o release-4-5
.
.
.
commit
|
commitdiff
|
tree
2012-02-25
David van der S
p
oel
Merge
"Minor formatting fixes to
.
m
d
p option documen
t
ati
o
n
.
.
.
commit
|
commitdiff
|
tree
2012-02-03
Da
v
id va
n
der Spoel
Merge "Improved the accuracy of t
h
e sd1 integrator
.
.
.
commit
|
commitdiff
|
tree
2012-02-01
Da
v
id
van
d
e
r Spoel
M
erge
"
g_sans -
t
ool to compu
t
e SAN
S
sp
e
ctra" into
.
.
.
commit
|
commitdiff
|
tree
2012-02-01
Davi
d
van der Spoel
M
erge "Fix
e
d error message t
o
i
de
n
tify the c
o
r
r
e
c
t
.
.
.
commit
|
commitdiff
|
tree
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