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Fix erroneous PME GPU "step" namings
2014-08-30
David v
a
n der Spoe
l
Fixes issue
with vsiten and verlet
b
uffer
s
.
commit
|
commitdiff
|
tree
2014-07-05
Da
v
i
d
van
d
er Spoel
Fi
x
ed inconsisten
c
y
i
n
blocka hand
l
ing
.
commit
|
commitdiff
|
tree
2014-06-29
D
av
i
d van
der Spoel
Fixes #
1
532, SEGV
i
n
g_current
.
commit
|
commitdiff
|
tree
2014-06-25
Da
v
id van der Spoel
Added check for domain deco
m
position and sh
e
lls
.
commit
|
commitdiff
|
tree
2014-06-24
Dav
i
d van
d
er Spoel
Ad
d
ed check in grompp for
s
h
e
l
l
s
and inputre
c
issues
.
commit
|
commitdiff
|
tree
2014-06-22
David van der
S
poel
Implemented fata
l
erro
r
f
or nstcalcener
g
y
!
=1 with shells
.
commit
|
commitdiff
|
tree
2014-06-13
David va
n
d
er Spoel
Fix
m
e
mory
-
usage error in g_chi
commit
|
commitdiff
|
tree
2014-06-11
David van de
r
Spoel
Fixes bug where -e and -dt fl
a
gs did not wor
k
anymore
.
commit
|
commitdiff
|
tree
2014-06-07
David van der S
p
oel
Merge "Merge release-5-0 into
master"
commit
|
commitdiff
|
tree
2014-06-07
Da
v
i
d
v
an d
e
r
Spoel
Merge
release-5-0 int
o
master
commit
|
commitdiff
|
tree
2014-06-02
David van der Spoel
Fixed wron
g
journal refe
r
e
nc
e
in manual
commit
|
commitdiff
|
tree
2014-05-31
David
v
an der Spoe
l
Permit trjconv t
o
read and write velocities with
T
NG
.
.
.
commit
|
commitdiff
|
tree
2014-05-16
David van
d
er Spoel
F
ixes
a
complicated bug i
n
g_
a
naeig
.
commit
|
commitdiff
|
tree
2014-05-15
David van der Spoel
Added
c
m
ake
p
rofiling su
p
port
commit
|
commitdiff
|
tree
2014-04-02
Da
v
id van der Spoel
Re
m
oved possib
i
lity of co
m
piling with GSL
.
commit
|
commitdiff
|
tree
2014-03-31
David
van der Sp
o
el
Fixed compilation issue in fgri
d
.
cpp due to int/enum
commit
|
commitdiff
|
tree
2014-03-06
Davi
d
van de
r
Spoel
S
i
x
new quo
t
es
f
r
o
m classic literature
.
commit
|
commitdiff
|
tree
2014-02-11
David
v
a
n der Spo
e
l
F
i
xed another vmdio iss
u
e
.
commit
|
commitdiff
|
tree
2014-02-10
David van der Spoel
Moved condit
i
onal cm
a
ke code for vmdi
o
.
commit
|
commitdiff
|
tree
2014-01-28
David va
n
der Sp
o
el
Mo
v
ed
rando
m
number genera
t
or c
o
de t
o
se
p
arate dir
.
commit
|
commitdiff
|
tree
2014-01-18
Da
v
i
d
van der
Spoel
T
his p
a
tch moves the
s
tati
s
t
ics libra
r
y to its
o
wn
.
.
.
commit
|
commitdiff
|
tree
2014-01-17
David van der Spoel
T
his patch moves p
r
e
proce
s
sing headers t
o
gmxpreproc
e
ss
commit
|
commitdiff
|
tree
2014-01-15
David van
der
S
poel
This patch moves the n
r
ama
.
[ch
]
to the g
m
x
a
na dir
.
commit
|
commitdiff
|
tree
2014-01-13
David v
a
n
der Spoel
Cleaned up list of GRO
M
ACS authors
commit
|
commitdiff
|
tree
2014-01-09
Dav
i
d van d
e
r S
p
oel
Fixed
p
r
ecision in t
h
e
rm
a
l expansion
c
oe
f
f
ici
e
nt
calc
.
commit
|
commitdiff
|
tree
2013-12-23
David van der Spoe
l
Fix
e
d compi
l
ation issue due to gcc4
.
8
commit
|
commitdiff
|
tree
2013-12-21
David
van
d
er Spoe
l
Mo
r
e Nobel quo
t
es and others
commit
|
commitdiff
|
tree
2013-11-07
David van der
Sp
o
el
12 new q
u
otes
commit
|
commitdiff
|
tree
2013-09-30
Da
v
id van der Spoel
Change name of
gm
x
dump to dump and gmxche
c
k
t
o
check
commit
|
commitdiff
|
tree
2013-09-29
David
v
an der Spoe
l
Fixes
bug
in processing virtual_sitesn in
g
ro
m
pp
.
commit
|
commitdiff
|
tree
2013-09-26
David v
a
n der Spo
e
l
M
a
de MW of t
h
e Vsit
e
par
t
ic
l
e type
.
commit
|
commitdiff
|
tree
2013-09-21
David
va
n
der Spoe
l
Mo
v
ed ngmx to C++, renam
e
d
i
t
t
o
view
.
commit
|
commitdiff
|
tree
2013-08-30
David va
n
der S
p
oel
U
p
dated g_cl
u
ster
commit
|
commitdiff
|
tree
2013-07-24
David van der Spoel
Fixes #
1
312 unini
t
ializ
e
d
error in
g
_enemat
.
commit
|
commitdiff
|
tree
2013-07-17
D
avid van der Spoel
Ad
d
ed
c
itation t
o
free volume paper
.
commit
|
commitdiff
|
tree
2013-06-14
David van der Spo
e
l
New
analysi
s
tool to compute
the free volume and total
.
.
.
commit
|
commitdiff
|
tree
2013-05-30
D
avid va
n
der Spoel
F
i
xes #1194 er
r
or reading 4
.
5
.
5 tpr
f
i
l
es wi
t
h dihres
commit
|
commitdiff
|
tree
2013-05-16
David van
d
er Spoel
Fixe
d
two
c
om
p
ilati
o
n i
s
sues
.
commit
|
commitdiff
|
tree
2013-05-02
David van der
S
p
o
el
Fix
e
s
#
1
238 g_hydo
r
der
doe
s
not call se
t
_
pbc
.
commit
|
commitdiff
|
tree
2013-05-01
David van der Spo
e
l
Merg
e
"
U
pd
a
ted source for Va
n
d
e
r
W
aals radii
.
"
commit
|
commitdiff
|
tree
2013-04-25
David van d
e
r Spoel
Upda
t
ed source fo
r
Van der
Waals radii
.
commit
|
commitdiff
|
tree
2013-04-16
David va
n
der Spoel
M
e
r
ge "cor
r
ected gr
o
mpp
r
v
dw charge-group ra
d
ii check
.
.
.
commit
|
commitdiff
|
tree
2013-04-13
Da
v
id van
d
er Spoel
M
e
rge "added mdrun check fo
r
Verlet+
p
er
t
urbed atoms
.
.
.
commit
|
commitdiff
|
tree
2013-04-12
David van der Spoel
Merge "Add hi
s
t
o
gram outpu
t
fo
r
'gm
x
gangle'
.
"
commit
|
commitdiff
|
tree
2013-03-07
D
a
vid van der Spoel
Fixe
s
#
11
8
3 PBC bug in g_
m
indist
commit
|
commitdiff
|
tree
2013-02-15
David van
d
er
Sp
o
el
Merge
"Fixed a
n
ini
t
ia
l
izatio
n
issue in
g
m
x_dipole
s
.
.
.
commit
|
commitdiff
|
tree
2013-02-13
Da
v
id van der Spoel
Plai
n
text quotes
.
commit
|
commitdiff
|
tree
2013-01-14
David van d
e
r
Spoel
Merge "Fixing trjconv -s
u
b" in
t
o releas
e
-
4-5-patches
commit
|
commitdiff
|
tree
2013-01-14
David van der Spoel
Merge
"
Noti
n
g th
a
t
a
nd why
gmxdump -s -
s
y
s
is broken
.
.
.
commit
|
commitdiff
|
tree
2013-01-11
David van der Spoel
Fixes #994 con
f
usion in atomprop
.
commit
|
commitdiff
|
tree
2013-01-07
David van
d
er Spoe
l
Mer
g
e "
R
emoved r
e
fe
r
ence to nonexistent
f
ile i
n
g_helix
.
.
.
commit
|
commitdiff
|
tree
2012-11-27
Dav
i
d van der Sp
o
e
l
Merge
"
Mer
g
e
r
ele
a
s
e-4-5-patch
e
s i
n
to r
e
le
a
se-4-
6
"
.
.
.
commit
|
commitdiff
|
tree
2012-11-26
David
van der Spoel
F
i
xes #1
0
35 NaN in g_cl
u
ste
r
o
u
tput
.
commit
|
commitdiff
|
tree
2012-11-20
David van der S
p
oel
Fixes bug
in g_hbond that makes it produce
f
a
t
a
l error
.
commit
|
commitdiff
|
tree
2012-11-17
Da
v
id van der Spoel
Me
r
ge "Added gr
o
mpp warnin
g
" into
r
eleas
e
-4-6
commit
|
commitdiff
|
tree
2012-11-17
David van der S
p
oel
Merge "Re
m
ov
e
r
e
st of the x
m
l supp
o
rt" i
n
to release-4-
6
commit
|
commitdiff
|
tree
2012-11-16
David van de
r
S
poel
Merge "
R
emov
e
s unused
f
i
l
es" i
n
to release-
4
-6
commit
|
commitdiff
|
tree
2012-11-12
David
v
an d
e
r S
p
oel
Fi
x
es #1
0
2
0
options in g_enemat
commit
|
commitdiff
|
tree
2012-10-26
David van
der Spoel
M
e
rge "Fixed Pulp Fiction quote" in
t
o release-4-5-patche
s
commit
|
commitdiff
|
tree
2012-10-21
David
v
an der Spoel
Fixed Bug #593 a
b
o
ut memory hole in t
r
jcat
.
commit
|
commitdiff
|
tree
2012-10-13
D
avid van der Spoel
Merge "Fixing
i
s
s
ues with rep
l
ica exchange" into
r
e
le
a
se
-
4-
6
commit
|
commitdiff
|
tree
2012-10-12
David va
n
der
S
poel
Merge "[t
o
ols] g
_
sans - add trajectory avere
g
ing"
commit
|
commitdiff
|
tree
2012-10-04
David va
n
der Spo
e
l
Set return v
a
lue to FA
L
SE
(
0) in estimat
e
_dt in li
b
xdrf
.
c
commit
|
commitdiff
|
tree
2012-09-15
David van der Spoel
M
erge "Adapted N
M
R
re
l
ated data
to new pdb for
m
a
t
.
.
.
.
commit
|
commitdiff
|
tree
2012-09-07
D
a
vid van der Spoel
Adapted
NMR related data to ne
w
pdb fo
r
mat
.
commit
|
commitdiff
|
tree
2012-09-04
David van der Spoel
Ma
d
e tu
t
orial slight
l
y less confusing
.
commit
|
commitdiff
|
tree
2012-08-16
David
van der
S
p
o
el
O
ption
a
l co
m
putation of
f
luct
.
props
i
n g_e
n
ergy
.
F
i
x
e
s
.
.
.
commit
|
commitdiff
|
tree
2012-07-15
David van
der Spoel
Mer
g
e "Autog
e
nerate gro
m
acs
.
7 from programs
.
txt" in
t
o
.
.
.
commit
|
commitdiff
|
tree
2012-07-05
David
van der Spoel
Merg
e
"I
m
prove ProgramInfo
a
nd use it everywh
e
re
.
"
commit
|
commitdiff
|
tree
2012-06-30
Da
v
id va
n
der Spoel
Fixed bug i
n
fr
e
e energy
ca
l
culation for Mor
s
e pote
n
tials
commit
|
commitdiff
|
tree
2012-06-21
Davi
d
van der Spoel
Fixes #9
6
1 - Shake
r
eports w
r
ong error
commit
|
commitdiff
|
tree
2012-06-16
David
v
an der
S
poel
Fixes #882 - looping bu
g
in
trxi
o
.
c
commit
|
commitdiff
|
tree
2012-05-27
David van
der Spoel
Merge
"
added ex
p
licit sqrtf
to the float version of
.
.
.
commit
|
commitdiff
|
tree
2012-05-25
Da
v
id
va
n
der Spo
e
l
Me
r
ge
"
gromp
p
now retains the o
r
d
e
r of bonds converted
.
.
.
commit
|
commitdiff
|
tree
2012-05-03
David van der Spoel
Merge
"
Re
m
oved unused cod
e
from src/kernel/
.
"
commit
|
commitdiff
|
tree
2012-04-29
David v
a
n
d
e
r
Spoel
Merge
"
chan
g
ed numbe
r
of iatom
s
for F_SE
T
T
LE from 1
.
.
.
commit
|
commitdiff
|
tree
2012-04-29
D
a
vid van d
e
r Spoel
Mer
g
e "a
d
ded support
f
or graphs not s
t
arting at
0"
.
.
.
commit
|
commitdiff
|
tree
2012-04-26
D
a
vid
v
an de
r
Spoel
Merge
"
[
t
ools] g
_
san
s
-
s
pli
t
ed out fixes and added
.
.
.
commit
|
commitdiff
|
tree
2012-04-26
David van
d
er S
p
oel
Merg
e
"Various i
m
provements
t
o shell code"
i
nto releas
e
.
.
.
commit
|
commitdiff
|
tree
2012-04-16
David
van
d
er Spoel
Mer
g
e "Added support for dssp2
.
X wit
h
the
-ver option
.
.
.
commit
|
commitdiff
|
tree
2012-04-16
Dav
i
d van der Sp
o
el
M
e
rge "Expanded the
h
el
p
t
ext
regardin
g
the -
r
2 and
.
.
.
commit
|
commitdiff
|
tree
2012-04-02
D
av
i
d van der S
p
o
el
Merge
"Impr
o
ved pdb
2
gmx
e
r
r
o
r message" into release
.
.
.
commit
|
commitdiff
|
tree
2012-03-18
David van der Spoel
Merg
e
"Fix
t
ypo in Clang CFlags" into re
l
eas
e
-4-5-pat
c
h
es
commit
|
commitdiff
|
tree
2012-03-18
D
avid van der S
p
oel
Merge
"
M
erge release-4-5-patches
in
t
o release-4-
6
"
.
.
.
commit
|
commitdiff
|
tree
2012-03-17
David van der Spoel
Rem
o
ved qhop
f
iles from this bra
n
c
h
.
commit
|
commitdiff
|
tree
2012-03-10
David
v
a
n
der Spoel
Vib
r
ation
sp
e
ctr
a
from velocity ACF
or Normal modes
.
commit
|
commitdiff
|
tree
2012-03-09
D
a
vid
v
an der Spo
e
l
Merg
e
"
I
mpro
v
e
d cr
y
pti
c
e
rro
r
me
s
s
a
g
e" into release
.
.
.
commit
|
commitdiff
|
tree
2012-03-08
David
v
an der S
p
oel
M
erge "Minimal sup
p
ort f
o
r Clang" into release-4-5
.
.
.
commit
|
commitdiff
|
tree
2012-02-25
David van der Spoel
M
e
rge "
M
i
n
or
f
ormatting fixes to
.
mdp option documenta
t
ion
.
.
.
commit
|
commitdiff
|
tree
2012-02-03
David van der
S
po
e
l
Merge "Impro
v
ed the
a
ccuracy o
f
the sd1 integrator
.
.
.
commit
|
commitdiff
|
tree
2012-02-01
David van de
r
S
p
oel
M
e
r
ge "g_sans
- tool t
o
compute SANS
s
p
ectra" i
n
to
.
.
.
commit
|
commitdiff
|
tree
2012-02-01
Dav
i
d
van der
S
po
e
l
Merge "
F
ixed error message
t
o
identify
the correct
.
.
.
commit
|
commitdiff
|
tree
2012-02-01
David van der
S
poe
l
Merge "Fixed trjconv -sub" into release-4-5-patche
s
commit
|
commitdiff
|
tree
2012-02-01
David v
a
n der S
p
oel
Merge "Improved error message
"
into relea
s
e-4-5-patches
commit
|
commitdiff
|
tree
2012-01-31
Da
v
id van der Spoel
Merge "Fix
ICC on W
i
ndows Build" into release-4-
5
-pat
c
h
e
s
commit
|
commitdiff
|
tree
2012-01-31
Dav
i
d van de
r
Spoel
Changed
o
rder
of parameters in t
o
p fi
l
e
commit
|
commitdiff
|
tree
2012-01-25
Da
v
id van d
e
r S
p
o
e
l
A
dded two new bon
d
ed f
u
nct
i
on
s
.
commit
|
commitdiff
|
tree
2012-01-22
David van der S
p
oel
M
erge
"
Pr
i
n
t
context on r
e
ferenc
e
data check failure
.
"
commit
|
commitdiff
|
tree
2012-01-20
David
v
an der Spo
e
l
M
erge "Fi
x
e
d timi
n
g mea
s
urements
.
" into release-4-5
.
.
.
commit
|
commitdiff
|
tree
2012-01-17
David van der Spoel
Replace stderr by stdout in editconf terminal output
.
.
.
commit
|
commitdiff
|
tree
next