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Updated source for Van der Waals radii.
2013-04-25
D
a
vid van der Spo
e
l
Updated source for Van der
W
a
a
ls
r
adii
.
commit
|
commitdiff
|
tree
2013-02-13
David van der Spoe
l
Plain tex
t
q
u
ot
e
s
.
commit
|
commitdiff
|
tree
2013-01-11
D
a
v
i
d van d
e
r Spoel
Fixes
#994 confusion in atomp
r
o
p
.
commit
|
commitdiff
|
tree
2012-11-26
Da
v
i
d van der Spoel
Fixes #1035 NaN
in g_cl
u
ster output
.
commit
|
commitdiff
|
tree
2012-11-20
Davi
d
v
an der
Spoel
Fixes bug in g_hbond that mak
e
s it pro
d
uce f
a
tal error
.
commit
|
commitdiff
|
tree
2012-11-12
David
van der Spoel
Fixes #10
2
0 option
s
in g
_
enemat
commit
|
commitdiff
|
tree
2012-10-21
Davi
d
v
an der
Spoel
Fixed Bug #593 about m
e
mo
r
y hole i
n
trjcat
.
commit
|
commitdiff
|
tree
2012-10-04
Davi
d
van der
S
poel
Set return value to FALS
E
(
0
) in estimate_d
t
in libxdrf
.
c
commit
|
commitdiff
|
tree
2012-09-15
David van der S
p
oel
Merge "
A
d
a
pted NMR related dat
a
to new
p
db forma
t
.
.
.
.
commit
|
commitdiff
|
tree
2012-09-07
Da
v
id
van
der Sp
o
e
l
Adap
t
ed
NMR related data to new p
d
b form
a
t
.
commit
|
commitdiff
|
tree
2012-09-04
David van der Spoel
Ma
d
e tutori
a
l sli
g
htl
y
le
s
s c
o
nfu
s
in
g
.
commit
|
commitdiff
|
tree
2012-08-16
David van
der Spoel
Optional computation of fl
u
ct
.
p
rops
in g_energy
.
Fixes
.
.
.
commit
|
commitdiff
|
tree
2012-06-30
Da
v
id
va
n
d
e
r Spoel
Fixed
bug in fr
e
e
e
nergy ca
l
c
ulation for Mor
s
e potentia
l
s
commit
|
commitdiff
|
tree
2012-06-21
David van der Spoel
Fixes #9
6
1
- S
h
ake repor
t
s wrong error
commit
|
commitdiff
|
tree
2012-06-16
Da
v
id van
d
er Spoel
F
i
x
es #882
-
looping bu
g
in trxio
.
c
commit
|
commitdiff
|
tree
2012-03-17
Da
v
id
v
an der
S
poel
Removed qhop file
s
from th
i
s bran
c
h
.
commit
|
commitdiff
|
tree
2012-03-10
Da
v
i
d
van de
r
Spoel
Vibra
t
ion spectra from velocit
y
ACF or No
r
m
al m
o
des
.
commit
|
commitdiff
|
tree
2012-01-31
David van d
e
r
S
poel
Changed order of pa
r
ameters in to
p
fi
l
e
commit
|
commitdiff
|
tree
2012-01-25
David
van der Spoel
Added
t
wo new
bonded func
t
ions
.
commit
|
commitdiff
|
tree
2012-01-17
David van der Spoel
Replac
e
stderr
b
y stdout in editco
n
f terminal output
.
.
.
commit
|
commitdiff
|
tree
2012-01-04
Dav
i
d van der Spoel
I
n
t
roduced fat
a
l error
i
n grompp fo
r
in
c
orrec
t
use
.
.
.
commit
|
commitdiff
|
tree
2011-09-21
D
a
vid van
d
er
Spoel
C
o
mmented out part of
this new program that
w
a
s no
t
.
.
.
commit
|
commitdiff
|
tree
2011-09-21
David van der Sp
o
el
Fixed docu
m
entat
i
on
i
ssue de
s
cribed
i
n
redmi
n
e issue
.
.
.
commit
|
commitdiff
|
tree
2011-09-21
Da
v
id
van d
e
r Spoel
F
i
xe
d
document
a
ti
o
n
i
ssue described in redmi
n
e issue
.
.
.
commit
|
commitdiff
|
tree
2011-09-19
David van der Spoel
Fix
e
d compila
t
ion issues
commit
|
commitdiff
|
tree
2011-09-19
Da
v
id van
der
Spoe
l
Resolved g
e
rri
t
i
s
s
u
e
http
s
:
//gerrit
.
gromacs
.
o
r
g
/#chan
g
e,126
commit
|
commitdiff
|
tree
2011-05-23
D
a
vid van der
Spoel
Re-im
p
l
e
mented t
h
e f
l
uctuation analysis,
b
ased on Ent
h
a
l
p
y
.
.
.
commit
|
commitdiff
|
tree
2011-05-23
Dav
i
d van
d
er Spoel
R
e
-implemen
t
ed the fluctu
a
tion anal
y
s
i
s
,
based on Enthalpy
.
.
.
commit
|
commitdiff
|
tree
2011-04-10
D
a
vid va
n
der
Spoel
Merg
e
branch '
r
elease-4
-
5-patc
h
es' of git
.
groma
c
s
.
or
g
.
.
.
commit
|
commitdiff
|
tree
2011-04-10
David
v
a
n
der
S
po
e
l
Ad
d
ed g_hydorder
.
1 man page
.
commit
|
commitdiff
|
tree
2011-04-06
D
a
v
i
d van der Spoel
Fixed hea
d
er
f
or gmx_co
n
ect_ini
t
commit
|
commitdiff
|
tree
2011-04-06
David van der Spoe
l
Fixed header for gmx
_
conect_init
commit
|
commitdiff
|
tree
2011-04-04
David
va
n
d
e
r Spoel
New e
n
try
commit
|
commitdiff
|
tree
2011-01-22
David va
n
d
er Spoel
Fix
e
d
bug
678
w
hich
w
as du
e
to call
i
ng gmx
_
fatal without
.
.
.
commit
|
commitdiff
|
tree
2011-01-22
David van der Sp
o
el
Fixed bug 67
8
wh
i
c
h
was due to
calling
g
mx_fatal without
.
.
.
commit
|
commitdiff
|
tree
2010-12-23
David v
a
n der Spoel
Me
r
ge branch 'r
e
lease-4-5-patches'
commit
|
commitdiff
|
tree
2010-12-23
David v
a
n
d
e
r
Sp
o
e
l
F
i
xed bug
in stati
s
tics which did
n
o
t allow
f
itting
.
.
.
commit
|
commitdiff
|
tree
2010-12-11
David van der Spoel
Merg
e
branch 'r
e
lease-4-5
-
patche
s
'
commit
|
commitdiff
|
tree
2010-12-11
Da
v
i
d
van der Spo
e
l
Merge branch 'release-4-5-patches' of gi
t
.
gro
m
acs
.
or
g
.
.
.
commit
|
commitdiff
|
tree
2010-12-11
Dav
i
d van
der Spo
e
l
Merge branch 'master' of git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-12-11
David van der Spoel
Merg
e
branch 're
l
ease-4-5-patc
h
e
s
'
commit
|
commitdiff
|
tree
2010-12-11
David
v
an der Spoel
Adde
d
1 quote
.
commit
|
commitdiff
|
tree
2010-11-28
David van der Spoel
Merge br
a
nch 'releas
e
-4-5-pa
t
ches'
commit
|
commitdiff
|
tree
2010-11-28
David van der Spoel
F
ixed
b
ugzill
a
6
16 about formatting in the help
t
e
xt
.
commit
|
commitdiff
|
tree
2010-11-18
David van der
S
poe
l
Made printing
in check_m
u
lti_init conditional, depending
.
.
.
commit
|
commitdiff
|
tree
2010-10-28
D
a
vid
v
an der Spoel
M
e
rge
branch 'release-4-5-patche
s
'
of git
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-10-28
David van de
r
Spoe
l
Fixed bug
604 as requeste
d
.
commit
|
commitdiff
|
tree
2010-10-08
Davi
d
v
an der Spoel
Merge bra
n
ch 'r
e
lease-
4
-5-
p
atches' of git
.
g
romacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-09-28
David van der Spoe
l
Re-added g_ki
n
etics to src/to
o
ls/Makefile
.
am
commit
|
commitdiff
|
tree
2010-09-24
D
a
vid van der Spoe
l
U
p
dated to
reflect bug 557
.
commit
|
commitdiff
|
tree
2010-09-17
David
v
a
n
der Spoel
Removed g
m
x_membed
from
cmake files as wel
l
.
commit
|
commitdiff
|
tree
2010-09-16
David van
d
er S
p
oel
M
erge br
a
nc
h
'r
e
lease-4-5-patches'
commit
|
commitdiff
|
tree
2010-09-16
David van der Spo
e
l
Corrected
nam
e
of one of the d
e
velopers
l
isted in head
e
r
.
commit
|
commitdiff
|
tree
2010-09-14
David van der Spoel
Merge bra
n
ch
'release-4-5-patc
h
es'
commit
|
commitdiff
|
tree
2010-09-14
D
avid
van der Spoel
Fi
x
ed
b
ug 553 by ch
e
cking whe
t
her a
n
a
t
om na
m
e is longer
.
.
.
commit
|
commitdiff
|
tree
2010-09-12
Davi
d
v
a
n
der S
p
oel
Fix
e
d demo to
work with
new pdb2g
m
x that requir
e
s two
.
.
.
commit
|
commitdiff
|
tree
2010-08-30
David van der Spoe
l
Disabled compilation o
f
g_
m
embe
d
for the time b
e
ing
.
commit
|
commitdiff
|
tree
2010-08-30
David van der Spo
e
l
Mer
g
e bra
n
ch 'release
-
4-5-patches'
commit
|
commitdiff
|
tree
2010-08-30
David van der
S
poel
Added one
q
uote
.
commit
|
commitdiff
|
tree
2010-08-25
D
avid van der Sp
o
el
F
ixed compilat
i
on of t
h
ese resolve
d
confl
i
cts as well
.
.
.
commit
|
commitdiff
|
tree
2010-08-25
Da
v
id
van der
S
poel
f
i
xed conflicts
.
commit
|
commitdiff
|
tree
2010-08-25
D
a
vid van der Spoel
Mer
g
e branc
h
're
l
ease
-
4-
5
-
patches'
commit
|
commitdiff
|
tree
2010-08-25
David
van der Spoel
Made genrest
r
-constr
t
o prod
u
c
e
constraints of
type
.
.
.
commit
|
commitdiff
|
tree
2010-08-22
David van der Spoel
Merge branch
'
r
e
l
ea
s
e-4-5-pa
t
c
h
es'
commit
|
commitdiff
|
tree
2010-08-22
Da
v
id van der
Spoel
Fixed bug
417
.
commit
|
commitdiff
|
tree
2010-08-19
David
van
d
er Sp
o
el
F
i
xes more
m
isery in
function skipst
r
, where pointe
r
s
.
.
.
commit
|
commitdiff
|
tree
2010-08-19
Davi
d
van d
e
r Spoel
Add
e
d two missing i
n
clude
f
iles
.
Fixed
horrible
c
oding
.
.
.
commit
|
commitdiff
|
tree
2010-08-16
David van der Spoe
l
Added header file to physi
c
s
.
c
commit
|
commitdiff
|
tree
2010-08-16
David van der Spoel
A
dded ro
u
tin
e
s to physics
.
c
f
o
r co
n
verting a string
.
.
.
commit
|
commitdiff
|
tree
2010-08-16
David
v
an der Spoel
Added
a
file physics
.
c with routines that c
o
n
v
e
rt value
s
.
.
.
commit
|
commitdiff
|
tree
2010-08-11
David van d
e
r Spoel
Added c
o
nst in hea
d
er for the split function as we
l
l
.
commit
|
commitdiff
|
tree
2010-08-11
D
a
vid van der Spoel
Made str argument to funct
i
o
n split to be of ty
p
e
c
onst
.
.
.
commit
|
commitdiff
|
tree
2010-08-04
David van der Spoel
M
erg
e
b
r
anch 'rel
e
ase-4-5-pat
c
hes'
commit
|
commitdiff
|
tree
2010-08-04
David van der Spoel
Fixed
r
eus
e
of variable a
s
temp variabl
e
be
f
o
r
e
printing
.
.
.
commit
|
commitdiff
|
tree
2010-08-03
Davi
d
v
a
n der
S
po
e
l
Me
r
ge br
a
nch 'releas
e
-4-
5
-pat
c
hes'
commit
|
commitdiff
|
tree
2010-08-03
David
va
n
der Spoel
F
ixed bu
g
4
87 according to provided
p
atch
.
commit
|
commitdiff
|
tree
2010-08-03
David van
d
er Spoel
Merge
b
ra
n
c
h
'release-4-5
-
patc
h
es'
commit
|
commitdiff
|
tree
2010-08-03
David va
n
der
S
p
o
el
Fixed document
a
tion text ac
c
ording to
b
ugzilla 486
commit
|
commitdiff
|
tree
2010-08-01
David van der
Spoel
Merge bran
c
h 'release-4-5-patches
'
of g
i
t
.
gromacs
.
o
r
g
.
.
.
commit
|
commitdiff
|
tree
2010-08-01
David van der Spoel
Mov
e
d pdb2top
.
h fr
o
m s
r
c
/
k
ernel to incl
u
de to allow
.
.
.
commit
|
commitdiff
|
tree
2010-07-31
David van der
S
p
oel
R
e
named typename to my_typename in
i
ndex
.
c
since ty
p
ename
.
.
.
commit
|
commitdiff
|
tree
2010-07-15
Dav
i
d van der Spoe
l
Fi
x
ed c
o
mpilation issue corre
s
pon
d
ing to bug 468
commit
|
commitdiff
|
tree
2010-07-13
D
a
vid van der Spoe
l
Fixed bug 46
6
by
comment
i
ng out
t
he
offending lines
.
.
.
commit
|
commitdiff
|
tree
2010-07-08
David van der Spoel
Mer
g
e
branch 'master' o
f
git
.
gromacs
.
org:
g
r
omacs
commit
|
commitdiff
|
tree
2010-07-08
D
avi
d
van der Sp
o
el
Added bon
d
edtypes s
e
ction to rtp files
.
It
m
i
ght
b
e
.
.
.
commit
|
commitdiff
|
tree
2010-07-03
Da
v
id
v
an
d
er Spoel
Fix
e
d in
c
lude stateme
n
t
s
s
uch that
d
ouble precision
.
.
.
commit
|
commitdiff
|
tree
2010-07-02
D
avid
v
a
n der
Spoel
Merg
e
branch 'master' of git
.
grom
a
cs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-02
David van der Spoel
Made re
m
oving pbc non
-
s
t
atic
.
T
h
is affects man
y
anal
y
sis
.
.
.
commit
|
commitdiff
|
tree
2010-07-02
Dav
i
d van d
e
r Spoel
Merge branch
'
mast
e
r' of g
i
t
.
gromacs
.
org
:
gromac
s
commit
|
commitdiff
|
tree
2010-07-02
David
v
an
d
e
r
Spoel
Fix
e
d bug http://bugzi
l
la
.
gr
o
macs
.
org/show_bug
.
cgi
.
.
.
commit
|
commitdiff
|
tree
2010-06-30
D
a
vid van d
e
r Spoe
l
Fixe
d
http
:
//bu
g
zill
a
.
gromacs
.
org/
s
how_bug
.
cgi?id=4
5
7
.
.
.
commit
|
commitdiff
|
tree
2010-06-30
D
avid van d
e
r Spoel
Me
r
ge branch 'm
a
s
t
e
r' of gi
t
.
gr
o
m
acs
.
org
:
gromacs
commit
|
commitdiff
|
tree
2010-06-30
David van der Spoel
Fixed
b
ug in
b
-
factors ou
t
put by
g_confrms
.
They we
r
e
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
Da
v
id van
der Spoel
Added m
i
s
sing argument step to trotter_update
.
Ho
w
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
D
avid van de
r
Spoel
Merge branch 'maste
r
' of git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-27
D
a
vid
van der
S
p
oel
Upda
t
ed
C
M
a
k
e
L
i
sts
.
t
xt i
n
ngmx directory to
e
xclude
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
Davi
d
van der
S
p
oel
Fixed man
y
is
s
u
es
regardi
n
g to
compilation with
C
+
.
.
.
commit
|
commitdiff
|
tree
2010-06-18
Davi
d
van der
Spoel
Fi
x
ed
Makefile
.
a
m leading
to warnings
.
commit
|
commitdiff
|
tree
2010-06-14
David van
d
er Spoel
F
ixed ma
k
e_edi
.
c
commit
|
commitdiff
|
tree
2010-06-14
David van der Spoel
Merge branch
'
ma
s
ter' o
f
git
.
gromacs
.
o
r
g:gromacs
commit
|
commitdiff
|
tree
next