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Merge "Updated source for Van der Waals radii."
2013-05-01
Da
v
id van der Spoel
Merge "Updated
sou
r
ce for Van der Waal
s
rad
i
i
.
"
commit
|
commitdiff
|
tree
2013-04-25
David van der Spoel
Updated sour
c
e for Van der Waals radii
.
commit
|
commitdiff
|
tree
2013-02-13
Dav
i
d van d
e
r
S
poel
Plain t
e
xt quotes
.
commit
|
commitdiff
|
tree
2013-01-11
D
avid van der S
p
oel
Fixes #994 c
o
nfusion in atomprop
.
commit
|
commitdiff
|
tree
2012-11-26
David
v
an der Spoel
Fixes
#1
0
35 NaN in
g_c
l
uster output
.
commit
|
commitdiff
|
tree
2012-11-20
Davi
d
van de
r
S
p
oel
F
ixes bu
g
in g_hbond
t
hat makes it p
r
oduce
fata
l
e
rror
.
commit
|
commitdiff
|
tree
2012-11-12
David van der Spo
e
l
Fixe
s
#10
2
0
o
ption
s
in g_enemat
commit
|
commitdiff
|
tree
2012-10-21
D
avid va
n
der Spoel
Fixed Bu
g
#593 about memory
hol
e
in
trjcat
.
commit
|
commitdiff
|
tree
2012-10-04
Da
v
i
d van der Spoel
S
e
t
r
e
turn v
a
l
u
e to FALSE
(0) in
e
sti
m
ate_dt
in libxdrf
.
c
commit
|
commitdiff
|
tree
2012-09-15
Dav
i
d va
n
der Spoel
Merge
"
A
dap
t
ed NMR rela
t
ed data to
n
ew
pdb
format
.
.
.
.
commit
|
commitdiff
|
tree
2012-09-07
David
van der Spoel
A
d
apted NMR re
l
ated
d
at
a
t
o n
e
w pdb format
.
commit
|
commitdiff
|
tree
2012-09-04
David
v
an der S
p
oe
l
Ma
d
e tutorial slightly l
e
ss co
n
fusing
.
commit
|
commitdiff
|
tree
2012-08-16
David van
de
r
Spoel
O
p
tional c
o
mputation o
f
fluct
.
props i
n
g_en
e
rgy
.
Fix
e
s
.
.
.
commit
|
commitdiff
|
tree
2012-06-30
D
avid van d
e
r Sp
o
e
l
F
i
x
e
d
bug in free
energy ca
l
cu
l
ation for Morse potentials
commit
|
commitdiff
|
tree
2012-06-21
David van der Spo
e
l
F
i
xes #961 - Shake reports wrong er
r
or
commit
|
commitdiff
|
tree
2012-06-16
D
avid van der
S
poe
l
Fixes #882
-
loopi
n
g
b
u
g in trxio
.
c
commit
|
commitdiff
|
tree
2012-03-17
David v
a
n der Spoel
Removed qhop files from t
h
is branch
.
commit
|
commitdiff
|
tree
2012-03-10
David van der Spoel
Vibration spect
r
a from v
e
locity
A
C
F or Normal modes
.
commit
|
commitdiff
|
tree
2012-01-31
Davi
d
van der
Spoel
Changed order o
f
pa
r
ameters in top file
commit
|
commitdiff
|
tree
2012-01-25
David van der Spoe
l
Added two new bonded
f
uncti
o
ns
.
commit
|
commitdiff
|
tree
2012-01-17
David van der Spoel
R
ep
l
ace stde
r
r by s
t
d
o
ut in editc
o
nf terminal output
.
.
.
commit
|
commitdiff
|
tree
2012-01-04
David van
d
er Spoel
I
ntroduce
d
fatal error in grom
p
p for
i
ncorrect u
s
e
.
.
.
commit
|
commitdiff
|
tree
2011-09-21
David
van der Spo
e
l
C
ommented
o
ut par
t
of this
new program that was not
.
.
.
commit
|
commitdiff
|
tree
2011-09-21
David van der Spoel
Fixed doc
u
mentation issue descri
b
ed in
red
m
ine issue
.
.
.
commit
|
commitdiff
|
tree
2011-09-21
David van
d
er Spo
e
l
Fix
e
d documentation issue
d
esc
r
ibed in redmine issue
.
.
.
commit
|
commitdiff
|
tree
2011-09-19
Da
v
i
d
van der Spoel
Fi
x
ed compilation issues
commit
|
commitdiff
|
tree
2011-09-19
David
va
n
der Spo
e
l
Resol
v
ed ger
r
it issue h
t
tps:
/
/gerri
t
.
grom
a
cs
.
org/#change,
1
2
6
commit
|
commitdiff
|
tree
2011-05-23
David van
d
er Spoel
Re-implemented
t
h
e
fluctuation
a
n
a
lysis, based o
n
Ent
h
alpy
.
.
.
commit
|
commitdiff
|
tree
2011-05-23
David va
n
d
e
r Spoe
l
Re-imple
m
ented the fluctuat
i
on analysis, based on Ent
h
alpy
.
.
.
commit
|
commitdiff
|
tree
2011-04-10
David
van der Spo
e
l
Merge bran
c
h 'release-4-5-pa
t
ches' of
g
it
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2011-04-10
David van
d
er Spo
e
l
Adde
d
g
_
h
y
dorder
.
1 man
page
.
commit
|
commitdiff
|
tree
2011-04-06
David
van der Sp
o
el
Fix
e
d
h
ea
d
er for gmx_con
e
ct_init
commit
|
commitdiff
|
tree
2011-04-06
David van der
S
poe
l
Fixed hea
d
er f
o
r gm
x
_co
n
ect_init
commit
|
commitdiff
|
tree
2011-04-04
D
av
i
d van der Sp
o
e
l
New entry
commit
|
commitdiff
|
tree
2011-01-22
David va
n
de
r
S
poel
Fi
x
ed bug 678 which was due to calling gmx_fatal
without
.
.
.
commit
|
commitdiff
|
tree
2011-01-22
David van
d
er Spoe
l
Fixed b
u
g 67
8
whic
h
was due
to calling
gmx_
f
atal without
.
.
.
commit
|
commitdiff
|
tree
2010-12-23
D
av
i
d van der
Spoel
Merge
b
ranch 'rel
e
ase-4-5-patches'
commit
|
commitdiff
|
tree
2010-12-23
D
a
vid
van der Spoel
Fixe
d
bug in s
t
atist
i
c
s
whi
c
h
did not
all
o
w fitting
.
.
.
commit
|
commitdiff
|
tree
2010-12-11
David van der Spoel
M
er
g
e branch 'rele
a
se-4-5-patch
e
s'
commit
|
commitdiff
|
tree
2010-12-11
D
avid van der Spoel
Merge b
r
a
n
ch
'
release-4-5-patche
s
' of git
.
g
r
oma
c
s
.
o
r
g
.
.
.
commit
|
commitdiff
|
tree
2010-12-11
D
avid
van der
Spoel
Merge branch 'master' of git
.
gro
m
acs
.
or
g
:gr
o
macs
commit
|
commitdiff
|
tree
2010-12-11
Davi
d
v
an der Spoel
Mer
g
e branch 'rele
a
se
-
4-5-patches'
commit
|
commitdiff
|
tree
2010-12-11
David van d
e
r Spoel
Added 1
q
u
ote
.
commit
|
commitdiff
|
tree
2010-11-28
David
van der Sp
o
e
l
Merge bran
c
h
'release-4-5-patches'
commit
|
commitdiff
|
tree
2010-11-28
D
avid van de
r
Spoel
Fixed b
u
gzilla 61
6
abo
u
t
f
o
rmatting in
the help text
.
commit
|
commitdiff
|
tree
2010-11-18
David van der Spoel
Made printing in
ch
e
c
k_multi_init conditional,
depending
.
.
.
commit
|
commitdiff
|
tree
2010-10-28
David
v
an der Spoel
Merge branch 'release
-
4-5-patches
'
o
f git
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-10-28
David van
der Spoel
Fixe
d
bug 604
a
s requested
.
commit
|
commitdiff
|
tree
2010-10-08
David van de
r
Spoel
Merge branch 'release-4
-
5-p
a
tches'
o
f
git
.
gr
o
mac
s
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-09-28
David van der
S
p
o
e
l
Re-added g_kin
e
tics to sr
c
/
to
o
ls/Makefile
.
am
commit
|
commitdiff
|
tree
2010-09-24
Dav
i
d
va
n
der
S
po
e
l
Updated t
o
r
eflect
bug 55
7
.
commit
|
commitdiff
|
tree
2010-09-17
Dav
i
d van der Sp
o
e
l
R
e
m
oved
g
m
x
_me
m
bed fr
o
m cmake fi
l
es as well
.
commit
|
commitdiff
|
tree
2010-09-16
Da
v
i
d van
der Spoel
Merge bra
n
ch 'release
-
4-5-patches'
commit
|
commitdiff
|
tree
2010-09-16
Dav
i
d
v
an der Spo
e
l
Corrected name of one of the deve
l
opers
l
isted in heade
r
.
commit
|
commitdiff
|
tree
2010-09-14
David van der Spoel
M
e
r
g
e b
r
anch
'rel
e
ase-4-5-pa
t
ches'
commit
|
commitdiff
|
tree
2010-09-14
D
a
vid van
der Spo
e
l
F
ix
e
d bug
5
53 by checking whether an a
t
om na
m
e i
s
longer
.
.
.
commit
|
commitdiff
|
tree
2010-09-12
D
av
i
d van
der Sp
o
el
Fixed demo to work
with new pdb
2
gmx that requi
r
es
t
wo
.
.
.
commit
|
commitdiff
|
tree
2010-08-30
David v
a
n
der S
p
oel
Di
s
ab
l
ed
co
m
pilat
i
o
n
of g_membed f
o
r the ti
m
e b
e
i
ng
.
commit
|
commitdiff
|
tree
2010-08-30
David van der Spoel
Merge branch 'releas
e
-4-5-
p
a
t
ch
e
s
'
commit
|
commitdiff
|
tree
2010-08-30
D
avid van de
r
Sp
o
el
Added one quote
.
commit
|
commitdiff
|
tree
2010-08-25
David van der Spoe
l
Fixed compilation
o
f
t
hese resolved con
f
l
i
cts as well
.
.
.
commit
|
commitdiff
|
tree
2010-08-25
David van d
e
r
S
p
oel
fi
x
ed conflicts
.
commit
|
commitdiff
|
tree
2010-08-25
David van
d
er Spoel
M
e
r
g
e branch 'release
-
4-5-patch
e
s'
commit
|
commitdiff
|
tree
2010-08-25
Davi
d
v
a
n der Spoel
M
ade
g
enrestr
-constr
t
o
p
roduce c
o
ns
t
ra
i
nt
s
of type
.
.
.
commit
|
commitdiff
|
tree
2010-08-22
Da
v
id van der
S
p
o
e
l
Merge bran
c
h '
r
e
leas
e
-4-5
-
patches'
commit
|
commitdiff
|
tree
2010-08-22
D
a
v
id v
a
n
d
er Spoe
l
Fixed
b
ug 417
.
commit
|
commitdiff
|
tree
2010-08-19
David van der
Spo
e
l
Fix
e
s more misery in function skipstr, w
h
ere pointers
.
.
.
commit
|
commitdiff
|
tree
2010-08-19
D
a
v
i
d
van
der
Spoel
A
d
d
ed two missing in
c
l
u
d
e files
.
Fixed horrible co
d
ing
.
.
.
commit
|
commitdiff
|
tree
2010-08-16
David va
n
d
e
r Spoel
Added header fi
l
e
t
o phy
s
ics
.
c
commit
|
commitdiff
|
tree
2010-08-16
David va
n
der Spoel
Ad
d
ed routi
n
es
t
o physi
c
s
.
c f
o
r conv
e
r
ting a stri
n
g
.
.
.
commit
|
commitdiff
|
tree
2010-08-16
David v
a
n der
Sp
o
el
Added a f
i
le p
h
ysi
c
s
.
c with routines t
h
a
t
convert v
a
lues
.
.
.
commit
|
commitdiff
|
tree
2010-08-11
David
v
an der
S
poel
A
d
d
ed con
s
t in header
f
o
r
t
h
e split funct
i
on
a
s well
.
commit
|
commitdiff
|
tree
2010-08-11
D
a
v
id van der Spo
e
l
Made str
argume
n
t
t
o
f
unction split to
b
e of
t
y
pe const
.
.
.
commit
|
commitdiff
|
tree
2010-08-04
D
avid van
der Spoel
Merge branch 'release-4-5-patches
'
commit
|
commitdiff
|
tree
2010-08-04
David van der Spoel
Fixed reuse of variable as te
m
p var
i
able be
f
ore printi
n
g
.
.
.
commit
|
commitdiff
|
tree
2010-08-03
Da
v
id van der S
p
oel
M
erge branch
'
rel
e
ase-4-5-patches'
commit
|
commitdiff
|
tree
2010-08-03
David va
n
d
e
r
Spo
e
l
Fi
x
ed
b
ug 487 according to pro
v
ided patch
.
commit
|
commitdiff
|
tree
2010-08-03
David
van der S
p
o
e
l
Merge branch 'release-4-5-p
a
tches'
commit
|
commitdiff
|
tree
2010-08-03
Da
v
id van der
Sp
o
el
F
ixed do
c
umentation
t
e
x
t a
c
cording to bugzilla 486
commit
|
commitdiff
|
tree
2010-08-01
D
a
v
id
va
n
de
r
Spoel
Merge branch 're
l
e
a
se-4-5-patches'
o
f git
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-01
D
a
vid van der Spoel
Moved pdb2top
.
h from src/kernel
to inc
l
ude to allow
.
.
.
commit
|
commitdiff
|
tree
2010-07-31
David van
der Sp
o
el
Ren
a
med typename to
m
y_typename in index
.
c s
i
nce t
y
pename
.
.
.
commit
|
commitdiff
|
tree
2010-07-15
D
a
v
id van
d
er Spo
e
l
Fixed co
m
pilation issue cor
r
esponding to bug 468
commit
|
commitdiff
|
tree
2010-07-13
Dav
i
d v
a
n
der
S
p
oel
Fix
e
d bug 466
by commenting out t
h
e
offending l
i
nes
.
.
.
commit
|
commitdiff
|
tree
2010-07-08
David van der Spoel
Merge branch 'master' of git
.
gromacs
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2010-07-08
David van der Spoel
Added b
o
n
d
edtypes s
e
cti
o
n t
o
rtp fi
l
es
.
It migh
t
be
.
.
.
commit
|
commitdiff
|
tree
2010-07-03
D
avid van der Spoel
F
ixed i
n
clude
statements such that double
pr
e
cisio
n
.
.
.
commit
|
commitdiff
|
tree
2010-07-02
Da
v
i
d
v
an d
e
r Spoel
Merge
branch 'master
'
of
git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-02
David
van der Spoel
Ma
d
e removing pbc n
o
n-static
.
This affect
s
ma
n
y an
a
l
y
sis
.
.
.
commit
|
commitdiff
|
tree
2010-07-02
David van der Sp
o
el
Merge branch '
m
aste
r
' of git
.
gromacs
.
org:g
r
omacs
commit
|
commitdiff
|
tree
2010-07-02
Davi
d
v
a
n
der Spoe
l
F
i
x
e
d bug
ht
t
p:
/
/bugzi
l
la
.
gr
o
macs
.
org/show_bug
.
c
g
i
.
.
.
commit
|
commitdiff
|
tree
2010-06-30
D
avid van der S
p
o
e
l
Fixed h
t
t
p
://bugzi
l
la
.
g
r
omacs
.
o
r
g/show_
b
ug
.
cgi
?
id
=
457
.
.
.
commit
|
commitdiff
|
tree
2010-06-30
D
a
vid van der Spo
e
l
Merge branch 'master' of
git
.
gr
o
macs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-30
D
a
vid van
d
er Spoel
F
i
xed bug in b-factors out
p
ut by g_confr
m
s
.
They were
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
David
van der
Spoel
Added missing ar
g
umen
t
s
t
e
p to
t
ro
t
t
e
r_update
.
Ho
w
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
David
van der
S
poel
Merg
e
branc
h
'master' of git
.
gromacs
.
o
r
g
:gromacs
commit
|
commitdiff
|
tree
2010-06-27
Davi
d
va
n
der Sp
o
el
U
p
dated
C
MakeLis
t
s
.
txt in ng
m
x di
r
ectory t
o
exclude
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
D
a
v
id v
a
n
d
e
r
Spoe
l
Fixed many issue
s
reg
a
rding to compilati
o
n with
C+
.
.
.
commit
|
commitdiff
|
tree
2010-06-18
David van de
r
S
poel
Fi
x
e
d Makefile
.
am
leading t
o
warnings
.
commit
|
commitdiff
|
tree
2010-06-14
Da
v
id van
d
e
r Spoel
Fi
x
ed
make
_
e
d
i
.
c
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