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Fixes bug where -e and -dt flags did not work anymore.
2014-06-11
Dav
i
d van
d
er Spoe
l
Fi
x
es bu
g
where -e and -dt flags did not work anymore
.
commit
|
commitdiff
|
tree
2014-06-07
David van d
e
r Spoe
l
Merge "Merge
re
l
e
a
se-5-0 into
master"
commit
|
commitdiff
|
tree
2014-06-07
D
avid van der Spoel
Merge relea
s
e-5-0 into
mas
t
er
commit
|
commitdiff
|
tree
2014-06-02
David van
d
er Sp
o
el
Fixed w
r
ong
journal r
e
feren
c
e i
n
manua
l
commit
|
commitdiff
|
tree
2014-05-31
David
van der Spo
e
l
Permit
t
r
jconv
t
o
r
ead and
write
v
e
lociti
e
s w
i
t
h
TNG
.
.
.
commit
|
commitdiff
|
tree
2014-05-16
Da
v
id van der S
p
oel
Fixes a complicated bug in
g
_
anaeig
.
commit
|
commitdiff
|
tree
2014-05-15
D
avid van der Spoel
Added cma
k
e p
r
o
filing support
commit
|
commitdiff
|
tree
2014-04-02
David
van der Spoel
Removed poss
i
bility of compiling with GSL
.
commit
|
commitdiff
|
tree
2014-03-31
David van
d
er
S
po
e
l
Fixed com
p
ilat
i
o
n
issue in fgrid
.
c
pp due to int/enum
commit
|
commitdiff
|
tree
2014-03-06
Dav
i
d v
a
n
der Spoel
Si
x
new q
u
o
tes from cla
s
sic literat
u
re
.
commit
|
commitdiff
|
tree
2014-02-11
David van
d
e
r Spoel
Fixed
a
n
o
t
h
er vmdio issue
.
commit
|
commitdiff
|
tree
2014-02-10
David van der S
p
oel
Moved condi
t
ion
a
l cma
k
e
c
ode for vmdio
.
commit
|
commitdiff
|
tree
2014-01-28
David
v
an der Spoe
l
Moved random num
b
er gen
e
rato
r
code
t
o sepa
r
a
te dir
.
commit
|
commitdiff
|
tree
2014-01-18
David van der Spoel
This p
a
tch moves the statistics librar
y
to i
t
s own
.
.
.
commit
|
commitdiff
|
tree
2014-01-17
David v
a
n der Spoel
This patch moves preprocessing head
e
r
s to gm
x
prep
r
ocess
commit
|
commitdiff
|
tree
2014-01-15
David va
n
der Spoel
T
his patch
moves the nra
m
a
.
[c
h
] to the gmxa
n
a dir
.
commit
|
commitdiff
|
tree
2014-01-13
D
a
vid v
a
n der Spo
e
l
Cleaned
u
p
list o
f
GROMACS auth
o
rs
commit
|
commitdiff
|
tree
2014-01-09
D
a
vid van der Spoel
Fixed p
r
ecision in thermal expansion coefficien
t
c
a
lc
.
commit
|
commitdiff
|
tree
2013-12-23
David van der Sp
o
el
Fix
e
d compil
a
tion issue due
t
o
g
cc4
.
8
commit
|
commitdiff
|
tree
2013-12-21
D
avid
v
an der Spoel
Mor
e
N
obel quotes
a
nd others
commit
|
commitdiff
|
tree
2013-11-07
David van der Spoel
12 new quotes
commit
|
commitdiff
|
tree
2013-09-30
David van der Spoel
Change nam
e
of gmxdump to d
u
mp and gm
x
check to check
commit
|
commitdiff
|
tree
2013-09-29
David van der Sp
o
el
Fixes bug i
n
processing vi
r
tual_sitesn in grompp
.
commit
|
commitdiff
|
tree
2013-09-26
David van der
S
p
oel
Made MW o
f
the
Vsite partic
l
e type
.
commit
|
commitdiff
|
tree
2013-09-21
David van der
Spoel
Moved ngmx
t
o C++, renamed
i
t
to view
.
commit
|
commitdiff
|
tree
2013-08-30
Davi
d
v
an der Spoel
U
pdat
e
d
g
_clus
t
e
r
commit
|
commitdiff
|
tree
2013-07-24
David
v
an der
S
poel
Fixe
s
#1
3
12 uninit
i
alized error
i
n
g_enemat
.
commit
|
commitdiff
|
tree
2013-07-17
David van der Spoel
A
dd
e
d citation to free volume
pape
r
.
commit
|
commitdiff
|
tree
2013-06-14
David van
der Spoel
New an
a
lysis
tool
t
o compute the
fr
e
e volume and total
.
.
.
commit
|
commitdiff
|
tree
2013-05-30
David
v
an der Sp
o
el
Fi
x
es #
1
1
94 error
reading 4
.
5
.
5 tp
r
fi
l
es wi
t
h dihr
e
s
commit
|
commitdiff
|
tree
2013-05-16
David van
d
e
r
Spoel
Fixed two compila
t
ion
i
s
sues
.
commit
|
commitdiff
|
tree
2013-05-02
David van der Spoel
F
i
x
e
s #1238 g_h
y
dorder do
e
s
not call set
_
pbc
.
commit
|
commitdiff
|
tree
2013-05-01
David
van der Spoel
Merge "Upda
t
ed sou
r
ce for Van
d
er Waals rad
i
i
.
"
commit
|
commitdiff
|
tree
2013-04-25
David v
a
n der Spo
e
l
Updated sou
r
ce for
V
an der Waals radi
i
.
commit
|
commitdiff
|
tree
2013-03-07
David van
de
r
Spoel
Fixes
#
1183 PBC bug
in g_mindist
commit
|
commitdiff
|
tree
2013-02-13
David va
n
der Spo
e
l
Plain text quotes
.
commit
|
commitdiff
|
tree
2013-01-11
David
v
an
d
er Spoel
Fixes
#
994 confu
s
ion
i
n
a
t
omp
r
op
.
commit
|
commitdiff
|
tree
2012-11-26
D
a
vi
d
van
d
er Spoel
Fixes
#
1035 NaN in g_cluster output
.
commit
|
commitdiff
|
tree
2012-11-20
David van der S
p
oel
Fixes bug i
n
g_h
b
ond th
a
t makes it pr
o
duce fatal error
.
commit
|
commitdiff
|
tree
2012-11-12
Da
v
i
d van der Spoel
Fixes #1
0
20 options in g_en
e
mat
commit
|
commitdiff
|
tree
2012-10-21
Da
v
id van der Spoe
l
Fixed
Bug #5
9
3 about mem
o
ry ho
l
e in trjcat
.
commit
|
commitdiff
|
tree
2012-10-04
David
v
an
der Spoel
Set return value to FALSE (0
)
in es
t
ima
t
e
_dt in libxdrf
.
c
commit
|
commitdiff
|
tree
2012-09-15
D
a
vid van der
Spoe
l
Me
r
ge
"
A
dapted NMR related data
t
o new pdb format
.
.
.
.
commit
|
commitdiff
|
tree
2012-09-07
D
avid v
a
n der Spoel
Adapt
e
d N
M
R rela
t
e
d d
a
ta to
new
p
db for
m
at
.
commit
|
commitdiff
|
tree
2012-09-04
D
av
i
d van de
r
Sp
o
el
Made
tutorial slightly
l
ess co
n
fusing
.
commit
|
commitdiff
|
tree
2012-08-16
David va
n
der Spoel
Opt
i
onal
computation of fluct
.
p
rops in g_
e
n
e
r
g
y
.
Fi
x
es
.
.
.
commit
|
commitdiff
|
tree
2012-06-30
D
a
vid van der Spoel
Fixed bug in fr
e
e energy calcula
t
ion
f
or Mor
s
e p
o
tentials
commit
|
commitdiff
|
tree
2012-06-21
D
a
v
id van der Spoel
Fixes #961
- Shake reports wrong error
commit
|
commitdiff
|
tree
2012-06-16
David van der S
p
oel
F
i
xe
s
#882
- looping bug in trxio
.
c
commit
|
commitdiff
|
tree
2012-03-17
Dav
i
d van
der Spoel
Remo
v
ed qhop
files from thi
s
bra
n
ch
.
commit
|
commitdiff
|
tree
2012-03-10
David van der
S
poel
V
i
bration
s
pectr
a
from
velocity
A
CF or Normal mod
e
s
.
commit
|
commitdiff
|
tree
2012-01-31
David van der
S
p
o
el
Chan
g
e
d
order
o
f par
a
meters
in top
file
commit
|
commitdiff
|
tree
2012-01-25
D
a
v
id
v
an der Spoel
Adde
d
two new bonded functions
.
commit
|
commitdiff
|
tree
2012-01-17
D
a
vid van der Spoel
Replace s
t
de
r
r by st
d
out in editconf terminal
o
ut
p
u
t
.
.
.
commit
|
commitdiff
|
tree
2012-01-04
David van der Spo
e
l
Introduced fatal er
r
or in grompp for incorrect use
.
.
.
commit
|
commitdiff
|
tree
2011-09-21
D
a
vid va
n
der Spoel
Commented out part of
t
h
i
s new program th
a
t was not
.
.
.
commit
|
commitdiff
|
tree
2011-09-21
David van der Spoel
Fi
x
ed documentation issue
d
esc
r
ib
e
d
in redmine is
s
ue
.
.
.
commit
|
commitdiff
|
tree
2011-09-21
Da
v
id van der Spoel
Fixed docume
n
t
at
i
on issue describe
d
i
n
redmine
i
ssue
.
.
.
commit
|
commitdiff
|
tree
2011-09-19
David van d
e
r
S
po
e
l
Fi
x
ed compilat
i
on issues
commit
|
commitdiff
|
tree
2011-09-19
David va
n
de
r
Spoel
Resolved gerri
t
issue https://gerrit
.
gromacs
.
o
rg/#change,126
commit
|
commitdiff
|
tree
2011-05-23
Da
v
id van de
r
Spoel
Re-imp
l
emented the fluctua
t
ion analy
s
is, based on Enthalpy
.
.
.
commit
|
commitdiff
|
tree
2011-05-23
D
a
v
i
d
v
an der Sp
o
el
Re-i
m
plemented the fluctuation analys
i
s
,
based
o
n Enthalpy
.
.
.
commit
|
commitdiff
|
tree
2011-04-10
Dav
i
d
v
a
n
d
e
r
Spoel
Merge bra
n
ch 're
l
eas
e
-4-5
-
patches' of git
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2011-04-10
David van
d
er
Sp
o
e
l
Added g_h
y
d
o
rder
.
1 ma
n
page
.
commit
|
commitdiff
|
tree
2011-04-06
David
v
an der
Spo
e
l
Fixed h
e
a
d
er for gmx_c
o
nect_init
commit
|
commitdiff
|
tree
2011-04-06
Da
v
id van der
S
p
oel
Fix
e
d he
a
der
f
or gmx_c
o
nect_init
commit
|
commitdiff
|
tree
2011-04-04
Dav
i
d va
n
der
S
poel
New en
t
ry
commit
|
commitdiff
|
tree
2011-01-22
D
avi
d
v
a
n der Spoel
Fixed bug 678 w
h
ich
was due t
o
calling gmx_f
a
tal without
.
.
.
commit
|
commitdiff
|
tree
2011-01-22
David v
a
n
der Spo
e
l
Fix
e
d bug 678
w
hich was
d
u
e
to c
a
lling gmx_fa
t
al without
.
.
.
commit
|
commitdiff
|
tree
2010-12-23
D
avid van der Spo
e
l
Merge b
r
anch 'release-4-5
-
patch
e
s
'
commit
|
commitdiff
|
tree
2010-12-23
D
avid van der Spoel
Fixed bug in statistics whic
h
did
not allow fitting
.
.
.
commit
|
commitdiff
|
tree
2010-12-11
Dav
i
d van der Spoel
Mer
g
e branch 'release-4-5-pa
t
ches'
commit
|
commitdiff
|
tree
2010-12-11
D
a
vid va
n
de
r
Spoel
Mer
g
e branch 'release-4-5-patches
'
of git
.
gr
o
mac
s
.
o
rg
.
.
.
commit
|
commitdiff
|
tree
2010-12-11
Da
v
id van d
e
r
Spoel
Mer
g
e bra
n
ch 'master' of git
.
gr
o
macs
.
or
g
:
groma
c
s
commit
|
commitdiff
|
tree
2010-12-11
David van
der Spoel
Merge bran
c
h 'rele
a
se-4-5-patches'
commit
|
commitdiff
|
tree
2010-12-11
David
van der Spoel
Added 1
q
u
ote
.
commit
|
commitdiff
|
tree
2010-11-28
D
avid van der Spoel
Merge branch 'release-4-5-patches'
commit
|
commitdiff
|
tree
2010-11-28
David van der Spoel
Fixed bugzilla 616
abou
t
form
a
tting
i
n the help text
.
commit
|
commitdiff
|
tree
2010-11-18
David van der S
p
oel
Made prin
t
i
n
g in
c
heck_
m
ulti_init con
d
itio
n
a
l
, d
e
pending
.
.
.
commit
|
commitdiff
|
tree
2010-10-28
Da
v
id
v
an der
S
poel
Mer
g
e branch 'release-4-5-patches' of git
.
grom
a
cs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-10-28
Davi
d
v
an der Spoel
Fixed b
u
g
604 as requested
.
commit
|
commitdiff
|
tree
2010-10-08
David
v
an d
e
r
Spoel
M
e
rge branch
'rele
a
se-4-5-patches' of git
.
gro
m
acs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-09-28
David van der Spoel
Re-add
e
d g_kinetics to s
r
c/to
o
l
s
/Ma
k
efi
l
e
.
am
commit
|
commitdiff
|
tree
2010-09-24
Da
v
id va
n
der Spoel
Updat
e
d t
o
r
eflect bug 557
.
commit
|
commitdiff
|
tree
2010-09-17
David van der
S
poel
R
emoved gmx_membed f
r
om cma
k
e files as well
.
commit
|
commitdiff
|
tree
2010-09-16
David van der S
p
oel
Merge branc
h
'release-4-5-p
a
tc
h
e
s
'
commit
|
commitdiff
|
tree
2010-09-16
David van der
Spoel
Corrected name of one of th
e
developers li
s
ted in header
.
commit
|
commitdiff
|
tree
2010-09-14
David
v
an der
Spoel
Merge
b
r
anch 'rel
e
ase
-
4-
5
-patches'
commit
|
commitdiff
|
tree
2010-09-14
David van d
e
r
S
p
o
el
F
i
xed bug 553
by checkin
g
whether an atom n
a
me is longer
.
.
.
commit
|
commitdiff
|
tree
2010-09-12
David van der
Spo
e
l
Fixed demo to wo
r
k with new
pdb2gmx that requires two
.
.
.
commit
|
commitdiff
|
tree
2010-08-30
Da
v
id van de
r
Spoel
Di
s
abled compil
a
tio
n
o
f
g_membed for the time being
.
commit
|
commitdiff
|
tree
2010-08-30
David van der S
p
oe
l
Merge
branch 'rel
e
ase
-
4-5-patches'
commit
|
commitdiff
|
tree
2010-08-30
David van der Spoel
Added one q
u
ote
.
commit
|
commitdiff
|
tree
2010-08-25
David van
de
r
Spoel
Fix
e
d c
o
mpilation of these reso
l
ved
c
onfli
c
ts as well
.
.
.
commit
|
commitdiff
|
tree
2010-08-25
Davi
d
van der S
p
o
el
fixed conflicts
.
commit
|
commitdiff
|
tree
2010-08-25
David v
a
n der
S
poe
l
M
e
rg
e
br
a
nch 'release
-
4-5-
p
atches'
commit
|
commitdiff
|
tree
2010-08-25
David
van der Spoel
Ma
d
e genr
e
s
t
r -con
s
tr to produce
c
ons
t
raints of type
.
.
.
commit
|
commitdiff
|
tree
2010-08-22
David van der Spoe
l
Mer
g
e
branch
'
releas
e
-4-5-
p
atches
'
commit
|
commitdiff
|
tree
2010-08-22
David van der Spoel
Fixed bu
g
4
1
7
.
commit
|
commitdiff
|
tree
2010-08-19
Dav
i
d van de
r
Spo
e
l
Fixes more misery in function skipst
r
,
where pointers
.
.
.
commit
|
commitdiff
|
tree
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