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Moved conditional cmake code for vmdio.
2014-02-10
Dav
i
d van de
r
Spoel
Mov
e
d conditional
cm
a
ke c
o
de for vmdio
.
commit
|
commitdiff
|
tree
2014-01-28
D
a
v
id
van der Spoel
M
oved ran
d
om numb
e
r ge
n
er
a
t
o
r code to
s
e
p
arate dir
.
commit
|
commitdiff
|
tree
2014-01-18
D
avid
v
an de
r
Spoel
This patch mo
v
es the statistics library to i
t
s ow
n
.
.
.
commit
|
commitdiff
|
tree
2014-01-17
David van der Spoe
l
This patch mo
v
es preproce
s
sing heade
r
s to
g
mx
p
reprocess
commit
|
commitdiff
|
tree
2014-01-15
Dav
i
d van
der Spoel
Th
i
s patch
m
o
ve
s
the nram
a
.
[
ch] to
the
gmxana di
r
.
commit
|
commitdiff
|
tree
2014-01-13
David van der Spoe
l
Cleane
d
up
list of
G
R
OMACS autho
r
s
commit
|
commitdiff
|
tree
2014-01-09
David van de
r
S
poel
F
ixed prec
i
s
i
o
n
i
n thermal exp
a
nsion coefficient calc
.
commit
|
commitdiff
|
tree
2013-12-23
Davi
d
van der
Spoel
Fixed compilati
o
n issue due to gcc4
.
8
commit
|
commitdiff
|
tree
2013-12-21
D
avid van der Spoel
M
o
r
e Nobel quotes and others
commit
|
commitdiff
|
tree
2013-11-07
Davi
d
van der Spoel
12 n
e
w quo
t
e
s
commit
|
commitdiff
|
tree
2013-09-30
David van der Spoel
Change
n
a
me of gmxdump t
o
dum
p
and
g
m
x
check to
check
commit
|
commitdiff
|
tree
2013-09-29
D
a
vid van de
r
Spoel
F
ixes bug in processi
n
g virtual_site
s
n in grompp
.
commit
|
commitdiff
|
tree
2013-09-26
D
a
vid van de
r
Spoel
Made MW of the Vsite
p
article type
.
commit
|
commitdiff
|
tree
2013-09-21
David van der S
p
oel
Mov
e
d ngmx to C++, renamed it to view
.
commit
|
commitdiff
|
tree
2013-08-30
D
avid van der Spoel
U
p
d
ated g_
c
luster
commit
|
commitdiff
|
tree
2013-07-24
David van de
r
Spo
e
l
Fixes #1312 u
n
i
n
itialized e
r
ror in g_enemat
.
commit
|
commitdiff
|
tree
2013-07-17
Davi
d
va
n
der Spoel
A
d
ded cita
t
ion
t
o free volume paper
.
commit
|
commitdiff
|
tree
2013-06-14
David van d
e
r Spoel
New
a
nalysis
t
ool to compute
t
he free
volume and total
.
.
.
commit
|
commitdiff
|
tree
2013-05-30
David van d
e
r S
p
oel
F
i
xes #1194 erro
r
re
a
ding
4
.
5
.
5 tpr fil
e
s with
dihre
s
commit
|
commitdiff
|
tree
2013-05-16
David van
der Spoel
Fixed two compila
t
i
on issues
.
commit
|
commitdiff
|
tree
2013-05-02
D
a
vid van der Sp
o
el
Fixes #1238 g_hydord
e
r
d
oe
s
not call set_pbc
.
commit
|
commitdiff
|
tree
2013-05-01
David
v
an
d
er Spoel
Me
r
ge "Updat
e
d sou
r
c
e
for Van der Wa
a
ls
radi
i
.
"
commit
|
commitdiff
|
tree
2013-04-25
Da
v
id van d
e
r
Spoel
Updated source for Van de
r
Waals radii
.
commit
|
commitdiff
|
tree
2013-04-16
David
van
d
er Spoel
Merge
"correct
e
d grompp rvdw
c
h
a
rge-group radii check
.
.
.
commit
|
commitdiff
|
tree
2013-04-13
David van der Spoel
Merge "a
d
ded m
d
run check for Verlet+per
t
u
rbed atoms
.
.
.
commit
|
commitdiff
|
tree
2013-04-12
David van der Sp
o
e
l
Merge "
A
dd histog
r
am ou
t
put
f
or
'
gm
x
gan
g
l
e
'
.
"
commit
|
commitdiff
|
tree
2013-03-07
David van der Spo
e
l
F
ixes #1183 PBC b
u
g
i
n g_
m
indist
commit
|
commitdiff
|
tree
2013-02-15
David van
d
e
r Spoel
Mer
g
e
"Fixe
d
an i
n
itializatio
n
issue i
n
gmx_dipole
s
.
.
.
commit
|
commitdiff
|
tree
2013-02-13
D
a
v
id v
a
n
d
er Spoel
Plain tex
t
qu
o
tes
.
commit
|
commitdiff
|
tree
2013-01-14
David van
der Spoel
Merge "F
i
xin
g
t
r
j
conv -sub" into release-
4
-
5-patches
commit
|
commitdiff
|
tree
2013-01-14
David van der Spoel
Merge
"
N
o
ting th
a
t
a
nd
w
hy gmx
d
ump -s -sys is b
r
oken
.
.
.
commit
|
commitdiff
|
tree
2013-01-11
David van der Spoel
F
i
xes #994 c
o
nfusion in
a
tom
p
rop
.
commit
|
commitdiff
|
tree
2013-01-07
Davi
d
van d
e
r Spo
e
l
Merge "R
e
mo
v
e
d
r
eference to nonexistent file in g_helix
.
.
.
commit
|
commitdiff
|
tree
2012-11-27
David van
d
e
r
Sp
o
el
Merge "Merge release-4-5-patc
h
e
s
into rel
e
as
e
-
4-6"
.
.
.
commit
|
commitdiff
|
tree
2012-11-26
David
van der
Spo
e
l
Fixes #1
0
35 NaN in g_cluster output
.
commit
|
commitdiff
|
tree
2012-11-20
Da
v
id van d
e
r Spoel
Fixes bug in g_hbo
n
d
that ma
k
es
it produce fatal er
r
or
.
commit
|
commitdiff
|
tree
2012-11-17
D
a
vid van der Spoel
Merge "Added gro
m
pp war
n
ing
"
into releas
e
-4-6
commit
|
commitdiff
|
tree
2012-11-17
D
a
vid van der Spoel
Me
r
ge
"
Remove rest of the xml suppo
r
t" in
t
o
rele
a
s
e
-4-6
commit
|
commitdiff
|
tree
2012-11-16
D
a
v
i
d v
a
n der S
p
o
el
Merg
e
"Removes unused files" into release-4-6
commit
|
commitdiff
|
tree
2012-11-12
David v
a
n der Spo
e
l
Fixe
s
#
1
020 opt
i
ons in g
_
enemat
commit
|
commitdiff
|
tree
2012-10-26
David van der
S
p
o
e
l
Me
r
ge "Fixed P
u
l
p
Fict
i
on q
u
o
t
e"
into rel
e
ase-4-5-patc
h
es
commit
|
commitdiff
|
tree
2012-10-21
David van der Spoel
F
ixed Bug #593 a
b
out
m
e
mory hole i
n
trjcat
.
commit
|
commitdiff
|
tree
2012-10-13
David
v
a
n der Sp
o
el
Me
r
ge "Fixing issues with
r
eplica exchange" into release-4-
6
commit
|
commitdiff
|
tree
2012-10-12
David
v
an der
Spo
e
l
Merg
e
"[
t
ools] g_sa
n
s -
a
dd t
r
ajectory avereging"
commit
|
commitdiff
|
tree
2012-10-04
Da
v
id va
n
d
e
r Spoe
l
Set re
t
urn value to FA
L
SE (0) in estimate_dt in libxdrf
.
c
commit
|
commitdiff
|
tree
2012-09-15
David
v
an d
e
r
S
poel
M
e
rge
"
Adapted N
M
R rel
a
te
d
data
t
o
n
ew pdb format
.
.
.
.
commit
|
commitdiff
|
tree
2012-09-07
D
a
v
id van der Spoel
Adapted
NMR related
d
a
t
a to new pdb
f
o
r
ma
t
.
commit
|
commitdiff
|
tree
2012-09-04
David va
n
der
Spoel
Ma
d
e tutori
a
l slightly less confusing
.
commit
|
commitdiff
|
tree
2012-08-16
Davi
d
van
d
er Spoel
Optio
n
al comput
a
tion of
f
luct
.
props in g_energy
.
F
i
xes
.
.
.
commit
|
commitdiff
|
tree
2012-07-15
David van der Spoe
l
Merge "
A
utogen
e
rat
e
gromacs
.
7
from programs
.
txt"
in
t
o
.
.
.
commit
|
commitdiff
|
tree
2012-07-05
David van der Spoel
Merge "Improve P
r
ogra
m
Info and use it everywhere
.
"
commit
|
commitdiff
|
tree
2012-06-30
D
a
vi
d
van d
e
r
Spoel
Fixed bug in free en
e
rgy calculation for Morse potenti
a
ls
commit
|
commitdiff
|
tree
2012-06-21
Da
v
id va
n
der Spo
e
l
Fixes #96
1
- S
h
a
k
e repor
t
s w
r
o
n
g err
o
r
commit
|
commitdiff
|
tree
2012-06-16
David van
d
er
S
poel
Fixes #882 -
looping bug
in trx
i
o
.
c
commit
|
commitdiff
|
tree
2012-05-27
David
v
an der
Spoel
Merge "
a
dded explicit sqrt
f
to t
h
e float version of
.
.
.
commit
|
commitdiff
|
tree
2012-05-25
D
avid van
d
e
r
Spo
e
l
Merge "grompp now r
e
ta
i
ns the order
o
f
bon
d
s
c
onverted
.
.
.
commit
|
commitdiff
|
tree
2012-05-03
Da
v
id van der
S
p
oel
Merge "Removed unuse
d
co
d
e
f
r
om src/kernel
/
.
"
commit
|
commitdiff
|
tree
2012-04-29
David
v
an der Spoel
Mer
g
e
"changed number of ia
t
oms for
F
_SE
T
T
L
E
from 1
.
.
.
commit
|
commitdiff
|
tree
2012-04-29
David van
der
Spoel
Merge "added support
for g
r
aphs
n
ot
starti
n
g at 0
"
.
.
.
commit
|
commitdiff
|
tree
2012-04-26
David van der Sp
o
el
Merge
"
[tools] g_san
s
- splited out fixes and added
.
.
.
commit
|
commitdiff
|
tree
2012-04-26
D
a
vid
van der
S
p
oe
l
M
erge "
V
ari
o
u
s
improve
m
e
n
ts t
o
s
h
ell co
d
e" into release
.
.
.
commit
|
commitdiff
|
tree
2012-04-16
David
van der Spoel
Merge "Added support
for
d
ssp2
.
X with the -ver opt
i
on
.
.
.
commit
|
commitdiff
|
tree
2012-04-16
David van der Spoel
Merge
"E
x
panded the h
e
lp text regarding the -r2 and
.
.
.
commit
|
commitdiff
|
tree
2012-04-02
D
avid v
a
n der Spoel
Merge "
I
mproved pd
b
2gmx error message
"
i
n
t
o
release
.
.
.
commit
|
commitdiff
|
tree
2012-03-18
David van der Spoel
M
erge "Fix
typo in Cla
n
g CFla
g
s" into r
e
lease
-
4-
5
-pat
c
hes
commit
|
commitdiff
|
tree
2012-03-18
Davi
d
van der S
p
oel
Mer
g
e "M
e
rge release-4-
5
-
patches i
n
to release-4-6"
.
.
.
commit
|
commitdiff
|
tree
2012-03-17
David van
d
er Spoel
Removed qhop
fi
l
es fro
m
this
branch
.
commit
|
commitdiff
|
tree
2012-03-10
David va
n
der S
p
oel
Vib
r
atio
n
spectra from v
e
locity ACF or N
o
rm
a
l modes
.
commit
|
commitdiff
|
tree
2012-03-09
David van der
S
poel
Me
r
ge
"I
m
proved cryptic error m
e
s
sage
"
in
t
o r
e
le
a
s
e
.
.
.
commit
|
commitdiff
|
tree
2012-03-08
David van der Spoel
Merge "Minimal
s
u
pport for Clang" into re
l
ease-4-5
.
.
.
commit
|
commitdiff
|
tree
2012-02-25
D
a
vid van der Spoel
Merge "Minor form
a
tting fixes
to
.
mdp option
documentatio
n
.
.
.
commit
|
commitdiff
|
tree
2012-02-03
Da
v
id
v
an der
S
p
o
el
Merge "I
m
pro
v
ed the
accuracy
of th
e
s
d
1 int
e
g
r
ator
.
.
.
commit
|
commitdiff
|
tree
2012-02-01
Dav
i
d
v
an der Spoel
Me
r
ge "g_
s
ans - tool to comput
e
SANS spectra
"
into
.
.
.
commit
|
commitdiff
|
tree
2012-02-01
Davi
d
van der Spo
e
l
Merge "Fixed
e
rr
o
r
message
t
o i
d
entify th
e
correc
t
.
.
.
commit
|
commitdiff
|
tree
2012-02-01
Davi
d
va
n
der Spoel
Me
r
ge "Fixed tr
j
conv -sub" into
release-4-
5
-
p
a
tches
commit
|
commitdiff
|
tree
2012-02-01
D
a
vid van
der Spoel
Merge
"Impro
v
ed error
message" int
o
release-4-5-patches
commit
|
commitdiff
|
tree
2012-01-31
David van der Sp
o
el
Merge "Fi
x
IC
C
on Windows Buil
d
"
into re
l
ease-4
-
5-
p
atches
commit
|
commitdiff
|
tree
2012-01-31
D
avid va
n
der
S
poel
Changed order
o
f parameters in top
f
ile
commit
|
commitdiff
|
tree
2012-01-25
Dav
i
d v
a
n der Spoel
Ad
d
ed two new bond
e
d functio
n
s
.
commit
|
commitdiff
|
tree
2012-01-22
David van der Spoel
Merge "Pr
i
nt context on ref
e
rence data check failu
r
e
.
"
commit
|
commitdiff
|
tree
2012-01-20
D
avid van der
S
poel
Merge
"Fixed timin
g
measurem
e
nts
.
" into release
-
4
-
5
.
.
.
commit
|
commitdiff
|
tree
2012-01-17
D
a
vid van der
S
poel
Replace
stderr by stdout in
ed
i
tc
o
n
f terminal out
p
ut
.
.
.
commit
|
commitdiff
|
tree
2012-01-04
D
a
vid van der Spoe
l
Introduced
f
atal
error in grompp for
i
ncor
r
ect u
s
e
.
.
.
commit
|
commitdiff
|
tree
2011-10-18
David van der
S
poe
l
M
e
rge "
D
oxygen updates for
f
atale
r
ror module
.
"
commit
|
commitdiff
|
tree
2011-10-18
David van der Spoel
Me
r
ge "Misc
.
Do
x
ygen impr
o
vements
.
"
commit
|
commitdiff
|
tree
2011-09-21
David van der S
p
oe
l
Com
m
ented out part o
f
this new program
t
ha
t
was not
.
.
.
commit
|
commitdiff
|
tree
2011-09-21
D
a
vid van der Spoel
Fixed d
o
cumentatio
n
i
ssue
d
escribed in re
d
mine issue
.
.
.
commit
|
commitdiff
|
tree
2011-09-21
David van der Spoel
Fixe
d
documentation issue describe
d
i
n
redmine
i
s
s
ue
.
.
.
commit
|
commitdiff
|
tree
2011-09-19
David van der Sp
o
el
Fix
e
d compila
t
ion issues
commit
|
commitdiff
|
tree
2011-09-19
David
van der Spoel
Reso
l
ved gerrit
i
s
sue https:
/
/gerrit
.
groma
c
s
.
org/#chan
g
e,126
commit
|
commitdiff
|
tree
2011-09-13
David van
der
S
poel
Add
e
d wa
r
ning l
i
ne
.
commit
|
commitdiff
|
tree
2011-07-20
David van
d
er
S
p
oel
Merge bra
n
ch
'
r
e
lease-4-5-patches' o
f
gi
t
@gi
t
.
g
r
omacs
.
.
.
commit
|
commitdiff
|
tree
2011-07-20
Dav
i
d
v
an der
S
p
oel
Added initialization
o
f arrays
after
sr
e
new call
.
commit
|
commitdiff
|
tree
2011-07-20
Davi
d
van d
e
r Spoel
A
dded initializat
i
on of
a
rrays after srenew call
.
commit
|
commitdiff
|
tree
2011-07-02
Da
v
id van der Spo
e
l
Me
r
ge
branch 'master
'
of git@git
.
g
r
o
mac
s
.
o
r
g
:grom
a
cs
commit
|
commitdiff
|
tree
2011-07-02
David van der Spoe
l
Compilat
i
on
f
ixes in
gmx_
d
ensity
.
c
a
nd histogram
.
cpp
commit
|
commitdiff
|
tree
2011-07-01
David van d
e
r Spoel
Merge branc
h
'release-4-5-patches' of git@git
.
g
r
om
a
c
s
.
.
.
commit
|
commitdiff
|
tree
2011-06-10
David van der Spo
e
l
Merge branch 'release-4
-
5-patche
s
' of
gi
t
@git
.
gromacs
.
.
.
commit
|
commitdiff
|
tree
2011-06-10
D
avid van de
r
Spoel
A
dde
d
g
_dos t
a
rget
.
commit
|
commitdiff
|
tree
2011-05-31
David van
d
er Spoel
Further patches to
fluctuation code and
d
ens
i
ty
of
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