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Updated source for Van der Waals radii.
2013-04-25
Dav
i
d
van der Spoel
Updat
e
d source for Van der
W
aa
l
s radii
.
commit
|
commitdiff
|
tree
2013-04-12
David van der Spoel
Me
r
ge "Ad
d
histogram output for
'
gmx gan
g
le'
.
"
commit
|
commitdiff
|
tree
2013-02-15
David va
n
de
r
Sp
o
e
l
Merge "Fixed an initializat
i
on
i
ssue i
n
g
m
x
_
d
ipole
s
.
.
.
commit
|
commitdiff
|
tree
2013-02-13
D
a
vi
d
van der Spoel
Plai
n
text quotes
.
commit
|
commitdiff
|
tree
2013-01-14
Dav
i
d va
n
d
e
r
Spoel
M
e
r
g
e "
F
ixing trjconv -sub" into r
e
l
ease-4-5-patches
commit
|
commitdiff
|
tree
2013-01-14
David van der Spoe
l
Merg
e
"No
t
i
ng t
h
a
t and w
h
y gmxdump -s -sys is broken
.
.
.
commit
|
commitdiff
|
tree
2013-01-11
Da
v
id van der Spoel
Fixes #994
confu
s
ion in atomprop
.
commit
|
commitdiff
|
tree
2013-01-07
D
a
vi
d
v
a
n
de
r
Spoel
Me
r
ge "Remove
d
reference to nonexistent file in
g_helix
.
.
.
commit
|
commitdiff
|
tree
2012-11-27
David
van der Sp
o
e
l
Merge "M
e
rge release-4-5
-
pa
t
c
h
es
i
nto rele
a
se-4-6"
.
.
.
commit
|
commitdiff
|
tree
2012-11-26
Da
v
id v
a
n der S
p
oel
Fixes #1035 NaN
in g_c
l
uster
o
utp
u
t
.
commit
|
commitdiff
|
tree
2012-11-20
David van der Spoel
F
ixes bug in g_hbond tha
t
makes it produce fatal error
.
commit
|
commitdiff
|
tree
2012-11-17
David
v
an der Sp
o
e
l
Merge "Added gro
m
pp
warning
"
into rele
a
se-
4
-
6
commit
|
commitdiff
|
tree
2012-11-17
David van der Sp
o
el
M
erge "Remove rest of the xml
support"
i
nt
o
release-4-6
commit
|
commitdiff
|
tree
2012-11-16
David
v
an d
e
r Spoel
M
e
rge "
R
emoves unused fi
l
es" into r
e
lease-4-6
commit
|
commitdiff
|
tree
2012-11-12
David van der Spoel
Fixes #1020 options in g_enema
t
commit
|
commitdiff
|
tree
2012-10-26
David van der Spoel
Merge "Fixe
d
Pulp Fi
c
tion
q
u
o
te" into release-4-5-patch
e
s
commit
|
commitdiff
|
tree
2012-10-21
D
a
vid van der Spoel
Fixed Bug #593 about memory hole in
tr
j
cat
.
commit
|
commitdiff
|
tree
2012-10-13
David van der Sp
o
el
Merge "F
i
xing iss
u
es with rep
l
ica exchange"
into release-4-6
commit
|
commitdiff
|
tree
2012-10-12
D
avid van de
r
Spoe
l
Merge "[too
l
s] g_sans
- add trajectory
a
v
er
e
g
i
ng"
commit
|
commitdiff
|
tree
2012-10-04
Da
v
id van d
e
r Spoe
l
Set return va
l
ue t
o
FALSE (0) in est
i
mate
_
dt in libxd
r
f
.
c
commit
|
commitdiff
|
tree
2012-09-15
David van der Sp
o
el
Merge "Adap
t
ed NMR r
e
l
a
ted dat
a
to new
pdb
f
ormat
.
.
.
.
commit
|
commitdiff
|
tree
2012-09-07
David van
der Spoel
Ad
a
pte
d
NMR r
e
lated data
to new pdb fo
r
ma
t
.
commit
|
commitdiff
|
tree
2012-09-04
D
a
vid van der Sp
o
e
l
Made t
u
toria
l
slig
h
t
l
y
less confusing
.
commit
|
commitdiff
|
tree
2012-08-16
D
a
v
id van der
Spoel
Optional computation
of flu
c
t
.
pro
p
s i
n
g
_
energy
.
F
ixes
.
.
.
commit
|
commitdiff
|
tree
2012-07-15
Davi
d
van d
e
r Spoel
Merge "Autogenerate gromacs
.
7
fro
m
progra
m
s
.
txt" i
n
to
.
.
.
commit
|
commitdiff
|
tree
2012-07-05
David van der Spoel
Merge "Improve Pr
o
g
r
amInfo
and use it everywhere
.
"
commit
|
commitdiff
|
tree
2012-06-30
David v
a
n der Spoel
Fixed b
u
g
i
n
free energy
c
a
lculat
i
on
f
or Morse potential
s
commit
|
commitdiff
|
tree
2012-06-21
David van der
Spoel
Fixes #9
6
1 -
S
hake reports wrong e
r
ror
commit
|
commitdiff
|
tree
2012-06-16
David van de
r
Spoel
Fix
e
s
#882 - looping bug in trxio
.
c
commit
|
commitdiff
|
tree
2012-05-27
David van der Spoel
Me
r
ge "added explici
t
sqrtf to the float vers
i
on of
.
.
.
commit
|
commitdiff
|
tree
2012-05-25
Dav
i
d van der Spoe
l
Merg
e
"grom
p
p
n
ow
ret
a
ins the order of bond
s
c
onve
r
ted
.
.
.
commit
|
commitdiff
|
tree
2012-05-03
D
a
vi
d
van der Spoel
Me
r
ge "Remo
v
ed unused
c
ode f
r
om src/kerne
l
/
.
"
commit
|
commitdiff
|
tree
2012-04-29
David
v
an d
e
r Spo
e
l
M
erge "ch
a
ng
e
d number of ia
t
o
ms
f
o
r F_SETTLE
f
rom 1
.
.
.
commit
|
commitdiff
|
tree
2012-04-29
David va
n
d
e
r
Spoel
M
e
r
ge "added support fo
r
graphs n
o
t starting
at 0"
.
.
.
commit
|
commitdiff
|
tree
2012-04-26
Dav
i
d van
der
Spoel
Merge "[tools] g_sans -
splited out fixes and added
.
.
.
commit
|
commitdiff
|
tree
2012-04-26
David va
n
der Sp
o
e
l
Merge "Various improv
e
m
e
nts to shell code" into re
l
ease
.
.
.
commit
|
commitdiff
|
tree
2012-04-16
Da
v
id van der Spo
e
l
Merge
"Ad
d
ed sup
p
ort for dssp
2
.
X with
the -ver option
.
.
.
commit
|
commitdiff
|
tree
2012-04-16
David van der Spoel
Merge "E
x
panded
the help t
e
xt regarding the -
r
2 and
.
.
.
commit
|
commitdiff
|
tree
2012-04-02
David va
n
der
Sp
o
e
l
Merge "Improved pdb2gmx error message" into release
.
.
.
commit
|
commitdiff
|
tree
2012-03-18
D
a
vid van
der Sp
o
el
Mer
g
e "Fix typo
i
n Clang CFlags"
in
t
o release-4
-
5-
p
atches
commit
|
commitdiff
|
tree
2012-03-18
David van der Sp
o
el
M
e
r
g
e "Merge release-4-
5
-patches int
o
rel
e
a
se-4-6"
.
.
.
commit
|
commitdiff
|
tree
2012-03-17
David
v
an
d
er Spoel
Removed qhop files from this branch
.
commit
|
commitdiff
|
tree
2012-03-10
Dav
i
d van der Spoe
l
Vib
r
atio
n
spe
c
tra from
velocity ACF or Normal modes
.
commit
|
commitdiff
|
tree
2012-03-09
Da
v
id van der Spoel
Merge "I
m
pro
v
ed
cryptic error message" into re
l
ease
.
.
.
commit
|
commitdiff
|
tree
2012-03-08
Davi
d
van der S
p
oel
Merge "Minimal
s
upport for Clang" into rel
e
ase-4-5
.
.
.
commit
|
commitdiff
|
tree
2012-02-25
D
a
vid v
a
n der Sp
o
e
l
M
e
rg
e
"Minor format
t
i
n
g
f
i
xes to
.
mdp option doc
u
me
n
tation
.
.
.
commit
|
commitdiff
|
tree
2012-02-03
David va
n
der S
p
oel
Me
r
ge "Improv
e
d
the accuracy of
t
h
e
sd1 in
t
egrator
.
.
.
commit
|
commitdiff
|
tree
2012-02-01
David v
a
n der Spoel
Merge "g
_
sans - tool
t
o compu
t
e SANS spectra"
i
nto
.
.
.
commit
|
commitdiff
|
tree
2012-02-01
Dav
i
d
v
an der Spoel
M
e
r
ge "Fixed error message to ide
n
tify the
correct
.
.
.
commit
|
commitdiff
|
tree
2012-02-01
Dav
i
d van der Spoel
Merge
"
F
ixed trjconv -sub" int
o
r
e
lease-4-5-patches
commit
|
commitdiff
|
tree
2012-02-01
Davi
d
van der
Spoel
Merge "
I
mproved error me
s
s
a
ge" into release-4-
5
-
p
atches
commit
|
commitdiff
|
tree
2012-01-31
David van der Spoel
Merge "Fix ICC on Window
s
Build" into r
e
lease-4-5-patche
s
commit
|
commitdiff
|
tree
2012-01-31
David van der S
p
oe
l
C
hanged orde
r
of par
a
m
e
ters in top f
i
le
commit
|
commitdiff
|
tree
2012-01-25
David van der Spoel
Added two n
e
w b
o
nded functions
.
commit
|
commitdiff
|
tree
2012-01-22
David van der Spoe
l
Merge "Pr
i
nt
context on referen
c
e data ch
e
ck
failure
.
"
commit
|
commitdiff
|
tree
2012-01-20
David van der Spoel
M
erge "Fixed timing measurement
s
.
" into
relea
s
e-4-5
.
.
.
commit
|
commitdiff
|
tree
2012-01-17
David
v
an der Spoe
l
R
e
place stder
r
by
stdout in editc
o
nf
t
erminal output
.
.
.
commit
|
commitdiff
|
tree
2012-01-04
Davi
d
van d
e
r Spoel
Introdu
c
ed fatal error
i
n grompp for
inco
r
rec
t
use
.
.
.
commit
|
commitdiff
|
tree
2011-10-18
Davi
d
v
a
n d
e
r Spoel
M
e
rge "Doxygen
u
pdates for
fa
t
alerror module
.
"
commit
|
commitdiff
|
tree
2011-10-18
D
a
v
id van de
r
Spoel
Merge "Misc
.
Doxygen improvements
.
"
commit
|
commitdiff
|
tree
2011-09-21
David van der Spoel
C
o
mmented out part of th
i
s ne
w
program that w
a
s
n
o
t
.
.
.
commit
|
commitdiff
|
tree
2011-09-21
David van der Sp
o
el
Fi
x
ed
documenta
t
ion issue described in redmine issue
.
.
.
commit
|
commitdiff
|
tree
2011-09-21
Da
v
id va
n
der
Spoel
Fixed docu
m
entation
issue describ
e
d
in redmine issue
.
.
.
commit
|
commitdiff
|
tree
2011-09-19
David
van
d
e
r
Spoel
Fixed comp
i
lation i
s
sues
commit
|
commitdiff
|
tree
2011-09-19
David van der Spoel
Resolved ger
r
it issue https://ge
r
ri
t
.
gromacs
.
org/
#
c
h
ange,
1
26
commit
|
commitdiff
|
tree
2011-09-13
David van der S
p
o
e
l
Added warning l
i
ne
.
commit
|
commitdiff
|
tree
2011-07-20
David va
n
d
er Spo
e
l
Merg
e
branch 're
l
ease-4-5
-
patche
s
'
of git@git
.
grom
a
cs
.
.
.
commit
|
commitdiff
|
tree
2011-07-20
David van der Sp
o
el
Added initial
i
zation of arrays a
f
ter srenew call
.
commit
|
commitdiff
|
tree
2011-07-20
David
v
a
n
de
r
Spoel
A
d
d
e
d initializatio
n
of arra
y
s after
s
re
n
ew ca
l
l
.
commit
|
commitdiff
|
tree
2011-07-02
David van der Spoel
Merge
branch 'master' o
f
git@git
.
gr
o
m
acs
.
org:g
r
omacs
commit
|
commitdiff
|
tree
2011-07-02
David van d
e
r
Spoel
C
omp
i
la
t
ion fixes in g
m
x_density
.
c
and histogram
.
cpp
commit
|
commitdiff
|
tree
2011-07-01
David van d
e
r
Spoel
Me
r
g
e b
r
anch
'
release-4-5-patche
s
' of
g
it@gi
t
.
gromacs
.
.
.
commit
|
commitdiff
|
tree
2011-06-10
David v
a
n
der Spoel
Merge branch 'rele
a
s
e
-
4
-5-p
a
tches'
o
f git@git
.
gromacs
.
.
.
commit
|
commitdiff
|
tree
2011-06-10
Dav
i
d
v
an der
Spoel
Added g_dos
tar
g
e
t
.
commit
|
commitdiff
|
tree
2011-05-31
David van der Spoel
Fu
r
ther p
a
tches to fluctuati
o
n co
d
e and d
e
nsity of
.
.
.
commit
|
commitdiff
|
tree
2011-05-31
David
v
an de
r
Spoe
l
Added computat
i
o
n
of A and
U
.
commit
|
commitdiff
|
tree
2011-05-31
D
av
i
d
van der Spoel
Updated
,
made default tolera
n
ce f
o
r bisector
m
ore str
i
nge
n
t
.
.
.
commit
|
commitdiff
|
tree
2011-05-31
David van d
e
r Sp
o
el
Fixed weigh
t
funct
i
ons an
d
adde
d
-
d
ump option (hidd
e
n
.
.
.
commit
|
commitdiff
|
tree
2011-05-31
Da
v
id va
n
der Spoel
Updated
.
Fixed computation
o
f frequency
.
commit
|
commitdiff
|
tree
2011-05-31
Da
v
id van der Spoe
l
Upda
t
ed the eqn for c
o
mputin
g
Delta
.
Now get roug
h
l
y
.
.
.
commit
|
commitdiff
|
tree
2011-05-31
David van
d
er Sp
o
e
l
Multiplied the D
o
S b
y
t
h
e
timestep
(
between frames)
.
commit
|
commitdiff
|
tree
2011-05-31
D
a
vid v
a
n de
r
Spoel
U
pdated
.
No
w
computes diff
u
sion
fro
m
the VACF
.
commit
|
commitdiff
|
tree
2011-05-31
David va
n
der Spoel
Fixed x-axis to
be in
r
eciprocal cm
.
commit
|
commitdiff
|
tree
2011-05-31
David va
n
der Spo
e
l
F
u
rther u
p
dat
e
s
.
Still
not per
f
ect
.
commit
|
commitdiff
|
tree
2011-05-31
David van der Sp
o
e
l
A
dded stuf
f
t
o compute
c
P and S
.
N
o
t complete yet
.
commit
|
commitdiff
|
tree
2011-05-31
Davi
d
van der Spoel
Up
d
ated to compute the f
l
uidicity
.
Ad
d
ed re
f
s for citati
o
n
.
commit
|
commitdiff
|
tree
2011-05-31
David van der Spoel
Updated
commit
|
commitdiff
|
tree
2011-05-31
David van der
Spoel
New
commit
|
commitdiff
|
tree
2011-05-31
David van der
S
poel
Further p
a
tches to
f
luctuation code an
d
density of
.
.
.
commit
|
commitdiff
|
tree
2011-05-31
David v
a
n d
e
r Spoel
Me
r
ge
b
ranch 'maste
r
' of git@
g
it
.
grom
a
cs
.
org:g
r
omacs
commit
|
commitdiff
|
tree
2011-05-31
David van de
r
Spoel
A
dded quote
.
commit
|
commitdiff
|
tree
2011-05-31
D
avid van der Spoel
Fur
t
h
e
r
p
a
t
c
h
es t
o
f
l
uctuation code and density of
.
.
.
commit
|
commitdiff
|
tree
2011-05-31
Dav
i
d van der Spoel
Added
q
uot
e
.
commit
|
commitdiff
|
tree
2011-05-31
Davi
d
v
an der Spoel
M
erge bran
c
h 'release-4-5-patches' o
f
gi
t
@git
.
gr
o
macs
.
.
.
commit
|
commitdiff
|
tree
2011-05-23
D
avid van der Spoel
Mer
g
e branch 'release-4-5-pa
t
ches' of
git@git
.
gromac
s
.
.
.
commit
|
commitdiff
|
tree
2011-05-23
David
v
an der
S
poe
l
Re-implemented the flu
c
tuation
a
nalysi
s
,
b
ased on
Enthalpy
.
.
.
commit
|
commitdiff
|
tree
2011-05-23
Dav
i
d van der Spoel
R
e-implement
e
d
t
h
e fluctuation
a
nalysis, based on E
n
thalpy
.
.
.
commit
|
commitdiff
|
tree
2011-05-07
Dav
i
d van der Spoel
A
d
ded
c
o
mputation of
A
a
nd
U
.
commit
|
commitdiff
|
tree
2011-05-06
D
a
v
id van der
Spo
e
l
Upda
t
e
d, made
defaul
t
tolerance
fo
r
bisector more s
t
ringent
.
.
.
commit
|
commitdiff
|
tree
2011-05-06
David van der Spoel
Fixed
w
e
ight
f
u
n
ctions and
added -dump
optio
n
(hid
d
en
.
.
.
commit
|
commitdiff
|
tree
next