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Couple of new quotes
2014-02-10
D
a
vid
van de
r
Spoel
Moved
c
onditional
c
make code for vmdio
.
commit
|
commitdiff
|
tree
2014-01-28
D
a
vid
v
an d
e
r
S
p
oel
Moved random
n
u
mb
e
r generator code to s
e
par
a
te dir
.
commit
|
commitdiff
|
tree
2014-01-18
Da
v
id van de
r
Spoel
T
his patch moves the s
t
atistics library to its own
.
.
.
commit
|
commitdiff
|
tree
2014-01-17
David van der Spoel
This patch moves prepro
c
essi
n
g
headers to gmxpreprocess
commit
|
commitdiff
|
tree
2014-01-15
David van
d
er Spo
e
l
This
p
atch moves t
h
e
nrama
.
[ch]
t
o the gmxana d
i
r
.
commit
|
commitdiff
|
tree
2014-01-13
D
a
vi
d
van der Spo
e
l
Cleaned
up list
o
f GROMACS
a
uthors
commit
|
commitdiff
|
tree
2014-01-09
David v
a
n der Spoel
F
ixed precision in therm
a
l expa
n
sion coeff
i
c
ient ca
l
c
.
commit
|
commitdiff
|
tree
2013-12-23
David van
d
er Spoe
l
Fixed compilation i
s
s
u
e
due t
o
g
c
c4
.
8
commit
|
commitdiff
|
tree
2013-12-21
Dav
i
d
v
a
n der Spoel
More Nobel quote
s
and others
commit
|
commitdiff
|
tree
2013-11-07
D
a
vid van
d
er Spoel
1
2 new
q
uot
e
s
commit
|
commitdiff
|
tree
2013-09-30
David van der Spoe
l
Change name of gmxdump to dump and gm
x
check
t
o che
c
k
commit
|
commitdiff
|
tree
2013-09-29
D
a
v
i
d van
der Spoel
F
ixes bug in processi
n
g
virtual
_
sitesn in gromp
p
.
commit
|
commitdiff
|
tree
2013-09-26
D
a
vid van
der Spoe
l
Made MW of th
e
Vsite parti
c
le type
.
commit
|
commitdiff
|
tree
2013-09-21
Davi
d
van der Spoel
Moved ngmx to C++, renamed
it to view
.
commit
|
commitdiff
|
tree
2013-08-30
David van der Spoel
Updated g_cluster
commit
|
commitdiff
|
tree
2013-07-24
David v
a
n d
e
r Spoel
Fi
x
es
#
1
312 uninitializ
e
d e
r
ror in g_enem
a
t
.
commit
|
commitdiff
|
tree
2013-07-17
Davi
d
van der Spoel
Added c
i
t
a
tion to
f
ree volume pa
p
er
.
commit
|
commitdiff
|
tree
2013-06-14
David van der Spoel
New
a
nalysis
t
ool to compute the
f
ree volume
and t
o
tal
.
.
.
commit
|
commitdiff
|
tree
2013-05-30
Da
v
id van der
Spoel
Fix
e
s
#1194
error reading 4
.
5
.
5 tpr
files with dihre
s
commit
|
commitdiff
|
tree
2013-05-16
D
a
v
i
d van der
Spoel
Fixed two c
o
mpilation
issu
e
s
.
commit
|
commitdiff
|
tree
2013-05-02
David van der
Spoel
Fixes #12
3
8
g
_hydord
e
r does not c
a
l
l
s
e
t
_pbc
.
commit
|
commitdiff
|
tree
2013-05-01
David van der Spoe
l
Merge "Updated
sourc
e
for V
a
n
der Waals radii
.
"
commit
|
commitdiff
|
tree
2013-04-25
David van der Spoel
U
pdated
s
our
c
e
f
or
V
an
der Waals ra
d
i
i
.
commit
|
commitdiff
|
tree
2013-04-16
David van de
r
Spoel
M
e
rge "cor
r
ected
grompp rvdw c
h
arge
-
group radii check
.
.
.
commit
|
commitdiff
|
tree
2013-04-13
David va
n
der Spoel
Merg
e
"added mdrun check for V
e
rle
t
+perturbe
d
atoms
.
.
.
commit
|
commitdiff
|
tree
2013-04-12
David
v
a
n
der Spoel
M
e
rg
e
"
A
dd h
i
stogram
o
u
tp
u
t for 'gmx
g
angle'
.
"
commit
|
commitdiff
|
tree
2013-03-07
Davi
d
van der Spo
e
l
Fixes
#
1183
P
BC bug in g_mindist
commit
|
commitdiff
|
tree
2013-02-15
David van
d
er Spoel
M
erge
"
Fixe
d
an ini
t
iali
z
ation
i
ssue i
n
gmx_d
i
poles
.
.
.
commit
|
commitdiff
|
tree
2013-02-13
David va
n
der Spoel
Plain text
q
uotes
.
commit
|
commitdiff
|
tree
2013-01-14
David
van der Spoel
Merge "Fixing trjconv
-
s
ub" into
release-
4
-
5
-patches
commit
|
commitdiff
|
tree
2013-01-14
David van der Spoel
Merge "Noting
that and why gmxdump -s -sys is b
r
o
k
en
.
.
.
commit
|
commitdiff
|
tree
2013-01-11
David
van der Spoe
l
Fixes #994 confusion in atomprop
.
commit
|
commitdiff
|
tree
2013-01-07
David van de
r
S
p
oel
Merge "Removed reference
to nonexist
e
nt file in g_hel
i
x
.
.
.
commit
|
commitdiff
|
tree
2012-11-27
D
a
vid v
a
n der S
p
oel
Mer
g
e "Merge
release-4
-
5-patches into relea
s
e-4
-
6"
.
.
.
commit
|
commitdiff
|
tree
2012-11-26
David van der
Spoel
F
i
xes #1035 NaN in g_
c
l
uster outpu
t
.
commit
|
commitdiff
|
tree
2012-11-20
David van d
e
r Sp
o
el
Fixes
bug in g_hbond tha
t
m
a
kes i
t
produce fatal error
.
commit
|
commitdiff
|
tree
2012-11-17
David
van der Spoel
Merge "Added g
r
o
m
pp w
a
rning
"
into
r
elease-
4
-6
commit
|
commitdiff
|
tree
2012-11-17
Da
v
id van
d
e
r Spoel
Merge
"
Remo
v
e r
e
st of
t
he
xml support" int
o
r
elease-4
-
6
commit
|
commitdiff
|
tree
2012-11-16
David van der Spoe
l
Me
r
g
e
"Rem
o
ves
u
nused files" into release-4-6
commit
|
commitdiff
|
tree
2012-11-12
David van der
S
poel
Fix
e
s #1020 options
i
n g_enemat
commit
|
commitdiff
|
tree
2012-10-26
David van d
e
r Spoel
Merge "F
i
x
e
d Pulp
F
i
ction quote" into release-4-5-pa
t
ches
commit
|
commitdiff
|
tree
2012-10-21
David
van der Spoel
Fixed Bug #593 about memory hole in trjcat
.
commit
|
commitdiff
|
tree
2012-10-13
David van
der Sp
o
el
Merge "Fixing is
s
ues
w
ith replica
e
xchange" into
release-4-6
commit
|
commitdiff
|
tree
2012-10-12
D
a
vid van der Spoel
Merge "[tools] g_sans - add trajectory
a
vereging"
commit
|
commitdiff
|
tree
2012-10-04
Da
v
id v
a
n
der Spoe
l
Set return
v
alue to FALSE
(0) in es
t
imate_dt in
libxd
r
f
.
c
commit
|
commitdiff
|
tree
2012-09-15
David v
a
n
der S
p
oel
Merge "
A
d
a
pte
d
NM
R
related data to new
p
db
format
.
.
.
.
commit
|
commitdiff
|
tree
2012-09-07
David van
d
er
S
poel
Adapted
N
M
R
rela
t
ed dat
a
t
o
new pdb form
a
t
.
commit
|
commitdiff
|
tree
2012-09-04
Dav
i
d van der
S
poel
M
a
de tuto
r
ial sligh
t
ly les
s
confusin
g
.
commit
|
commitdiff
|
tree
2012-08-16
Dav
i
d van der Spoel
Optional computati
o
n
o
f fluct
.
props in g
_
ener
g
y
.
Fixe
s
.
.
.
commit
|
commitdiff
|
tree
2012-07-15
David van der Spoel
Merg
e
"
Autoge
n
erate
g
roma
c
s
.
7 fro
m
programs
.
txt" into
.
.
.
commit
|
commitdiff
|
tree
2012-07-05
David
v
an der Spoel
Merge "Improve Progr
a
mIn
f
o and use it
everywhe
r
e
.
"
commit
|
commitdiff
|
tree
2012-06-30
David van der Spoel
Fixed bu
g
in free e
n
ergy
c
alc
u
lation for Mo
r
se potentia
l
s
commit
|
commitdiff
|
tree
2012-06-21
David van
der Spoel
Fixes #9
6
1 -
S
h
a
ke report
s
wr
o
ng error
commit
|
commitdiff
|
tree
2012-06-16
D
a
vid v
a
n de
r
Spoel
Fixes #882 - loo
p
ing bug in trxio
.
c
commit
|
commitdiff
|
tree
2012-05-27
Da
v
id
van der Spoel
M
er
g
e
"added ex
p
lici
t
sqrtf
t
o the floa
t
version of
.
.
.
commit
|
commitdiff
|
tree
2012-05-25
D
a
vid van der Spoel
M
e
rge "grompp now reta
i
ns the
order of bond
s
converte
d
.
.
.
commit
|
commitdiff
|
tree
2012-05-03
Davi
d
van der Spoel
Merge "Removed unused code from src/kernel/
.
"
commit
|
commitdiff
|
tree
2012-04-29
David van der Spo
e
l
Merge "changed
n
u
m
be
r
o
f
iatoms f
o
r
F
_SETTLE from 1
.
.
.
commit
|
commitdiff
|
tree
2012-04-29
David van
de
r
S
p
oel
M
e
rge
"
added
sup
p
o
r
t for g
r
aphs not starting at 0"
.
.
.
commit
|
commitdiff
|
tree
2012-04-26
David van der Spoel
Merge "[tools] g_sans - splited
o
ut fixes
an
d
added
.
.
.
commit
|
commitdiff
|
tree
2012-04-26
David van der Spoel
Me
r
g
e "Var
i
ous
improv
e
m
e
nts to shell code"
i
n
t
o re
l
e
a
se
.
.
.
commit
|
commitdiff
|
tree
2012-04-16
D
a
vid
v
an der Spoel
Merge "Adde
d
su
p
port for dssp2
.
X wit
h
t
he -ver option
.
.
.
commit
|
commitdiff
|
tree
2012-04-16
Da
v
id v
a
n de
r
Spo
e
l
Merge "Expand
e
d
the
h
e
l
p text regarding th
e
-r2 a
n
d
.
.
.
commit
|
commitdiff
|
tree
2012-04-02
David
v
an der Spoel
M
e
rge
"
Imp
r
oved pdb2gmx er
r
o
r message" into release
.
.
.
commit
|
commitdiff
|
tree
2012-03-18
David van der Spoel
M
e
r
g
e "Fix ty
p
o
i
n
C
lang CFlags" into re
l
ea
s
e
-
4-
5
-patche
s
commit
|
commitdiff
|
tree
2012-03-18
D
a
v
id van
d
er Sp
o
el
M
erge "Me
r
ge release
-
4-
5
-p
a
tches int
o
r
e
lease-4-6"
.
.
.
commit
|
commitdiff
|
tree
2012-03-17
David
v
an der Spoel
Removed qhop fi
l
e
s
f
rom this branch
.
commit
|
commitdiff
|
tree
2012-03-10
Dav
i
d van der Spoe
l
Vibrati
o
n spectra from
v
e
loc
i
ty ACF or Normal mo
d
es
.
commit
|
commitdiff
|
tree
2012-03-09
D
a
vid van der Spoel
Merge "Improved cryptic error message" into
release
.
.
.
commit
|
commitdiff
|
tree
2012-03-08
Davi
d
van der Spoel
Merge
"M
i
nimal su
p
port for Clang" into
r
elease-4-5
.
.
.
commit
|
commitdiff
|
tree
2012-02-25
David
van de
r
Spoel
Merge
"Minor formatt
i
ng
f
i
x
e
s to
.
mdp o
p
tion d
o
cumen
t
ati
o
n
.
.
.
commit
|
commitdiff
|
tree
2012-02-03
D
avid van de
r
Spoel
Mer
g
e "
I
mproved
t
he accur
a
cy of th
e
sd1 integrator
.
.
.
commit
|
commitdiff
|
tree
2012-02-01
David
van d
e
r
S
po
e
l
Me
r
ge "g_sa
n
s - t
o
ol to com
p
ute SAN
S
spec
t
ra" i
n
to
.
.
.
commit
|
commitdiff
|
tree
2012-02-01
David van der Spoel
M
erg
e
"F
i
xed error message to identif
y
th
e
correct
.
.
.
commit
|
commitdiff
|
tree
2012-02-01
Da
v
id van der Spoel
Me
r
ge "Fixed
t
r
jconv -sub"
i
nto release-4-5
-
patches
commit
|
commitdiff
|
tree
2012-02-01
D
avid van der Spoe
l
Merge "Improved err
o
r me
s
sa
g
e" int
o
r
e
lease-4-5-patches
commit
|
commitdiff
|
tree
2012-01-31
David van der Spo
e
l
Merge "Fix ICC o
n
Wi
n
dows Build
"
int
o
r
e
lease-4
-
5-pat
c
hes
commit
|
commitdiff
|
tree
2012-01-31
Davi
d
v
an der Spo
e
l
Changed order of pa
r
ameters in t
o
p
file
commit
|
commitdiff
|
tree
2012-01-25
David van d
e
r
S
p
o
e
l
Adde
d
two new
bonded fu
n
ctions
.
commit
|
commitdiff
|
tree
2012-01-22
Davi
d
van
der Spoel
Merge
"Print
c
ontext on reference data chec
k
failure
.
"
commit
|
commitdiff
|
tree
2012-01-20
Davi
d
van der Spoel
Merge "Fixed
timing measuremen
t
s
.
" in
t
o re
l
ease-4-5
.
.
.
commit
|
commitdiff
|
tree
2012-01-17
Da
v
id van
der S
p
oel
Rep
l
ace stderr
by stdout in ed
i
tconf term
i
n
al
output
.
.
.
commit
|
commitdiff
|
tree
2012-01-04
D
a
vid
v
a
n der S
p
oe
l
Introduced fatal error in grompp
f
or incorrect use
.
.
.
commit
|
commitdiff
|
tree
2011-10-18
David van der Spoel
Merg
e
"D
o
xygen updat
e
s for fatal
e
rro
r
module
.
"
commit
|
commitdiff
|
tree
2011-10-18
Da
v
id v
a
n de
r
Spoel
Merg
e
"
M
isc
.
Doxy
g
en improveme
n
ts
.
"
commit
|
commitdiff
|
tree
2011-09-21
David van der S
p
oel
Commented out part of this new program that was not
.
.
.
commit
|
commitdiff
|
tree
2011-09-21
D
avid va
n
der Spoel
Fixed doc
u
mentation i
s
su
e
described in redmine issue
.
.
.
commit
|
commitdiff
|
tree
2011-09-21
Dav
i
d
v
an der Spoel
Fixed
documen
t
a
t
i
on issue desc
r
ibed in redmine
i
ssue
.
.
.
commit
|
commitdiff
|
tree
2011-09-19
David van
d
er Spoel
Fixed compilation
i
ssue
s
commit
|
commitdiff
|
tree
2011-09-19
David v
a
n der Spoel
R
es
o
lved
gerrit issue ht
t
ps://gerrit
.
gromacs
.
org/#c
h
ange,126
commit
|
commitdiff
|
tree
2011-09-13
David van der Sp
o
el
Added warning lin
e
.
commit
|
commitdiff
|
tree
2011-07-20
Da
v
i
d
v
a
n
der
S
po
e
l
Merge
b
ran
c
h 'releas
e
-4-5-patches'
of git@g
i
t
.
gro
m
acs
.
.
.
commit
|
commitdiff
|
tree
2011-07-20
D
avid van der Spoel
A
d
ded ini
t
ializa
t
ion
of
a
rrays
aft
e
r srenew call
.
commit
|
commitdiff
|
tree
2011-07-20
Dav
i
d van der
Sp
o
el
Added initializatio
n
o
f
arrays afte
r
srenew call
.
commit
|
commitdiff
|
tree
2011-07-02
David va
n
der Spoel
Merge branch 'master' o
f
git@gi
t
.
g
romac
s
.
o
r
g:gro
m
acs
commit
|
commitdiff
|
tree
2011-07-02
David van der Spoel
Com
p
ilation fixes in gmx_den
s
ity
.
c and histog
r
am
.
cpp
commit
|
commitdiff
|
tree
2011-07-01
David van
d
er Spoel
Merge
b
ranch 'release-4-5-patche
s
' of git@git
.
g
ro
m
acs
.
.
.
commit
|
commitdiff
|
tree
2011-06-10
D
a
vid
van der S
p
oel
Merge branch 'r
e
l
ea
s
e-4-5-patches' of git@git
.
g
romacs
.
.
.
commit
|
commitdiff
|
tree
2011-06-10
David van der Spoel
Added
g_dos tar
g
et
.
commit
|
commitdiff
|
tree
2011-05-31
David van der Spoel
Further pat
c
hes to fluct
u
ation
c
ode and density of
.
.
.
commit
|
commitdiff
|
tree
next