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Made gmx dos work again.
2016-06-27
David van der Spoel
Made gmx dos work again
.
commit
|
commitdiff
|
tree
2016-03-23
David van der Spoel
Removed srenew that
wa
s
making arr
a
y
sma
l
ler
incor
r
ectly
.
commit
|
commitdiff
|
tree
2015-09-29
D
a
vid van
d
e
r Spoel
Fixes
b
ug i
n
the c
o
mputation of Coef
f
icient o
f
The
r
mal
.
.
.
commit
|
commitdiff
|
tree
2015-09-02
Béla Voß
Avoid intege
r
o
verflow
i
n gm
x
_wham by using gmx_int64_t
.
commit
|
commitdiff
|
tree
2015-05-12
Jo
c
h
e
n
H
ub
Open
M
P pa
r
al
l
elization
of g_wham
commit
|
commitdiff
|
tree
2015-04-09
David van der Spoel
Clarif
i
ed
c
omments for
t
ime-
d
ependent
e
lectric
fields
.
commit
|
commitdiff
|
tree
2015-04-08
D
av
i
d v
a
n der
S
poe
l
F
ix
e
d incorrect ou
t
p
ut of g
b
_algorit
h
a
s sa_algor
i
th
m
.
commit
|
commitdiff
|
tree
2014-10-28
Davi
d
v
an der Spoel
Even
more r
e
freshing quotes
.
commit
|
commitdiff
|
tree
2014-09-17
D
a
vid van de
r
S
p
oel
M
erge releas
e
-5
-
0 into ma
s
t
e
r
commit
|
commitdiff
|
tree
2014-08-30
D
a
vid va
n
der Spoel
Fixes issue with vsiten an
d
v
e
rlet buffers
.
commit
|
commitdiff
|
tree
2014-06-25
David van
d
er Spoel
Added check for doma
i
n dec
o
mposition and shells
.
commit
|
commitdiff
|
tree
2014-06-22
D
a
v
id van der Spoe
l
Imp
l
emented fatal erro
r
f
o
r nstcalcenergy!=1 with
s
hells
.
commit
|
commitdiff
|
tree
2014-06-11
David
v
an der Spoel
Fixes bug where -e
and -dt flags
di
d
n
o
t
w
o
rk anymore
.
commit
|
commitdiff
|
tree
2014-05-31
Magnus Lundborg
Fix bug
w
r
i
ting TNG output
f
ro
m
dump
.
commit
|
commitdiff
|
tree
2014-05-24
Ma
r
k
Ab
r
aha
m
Mo
v
e
t
ools code
to where it
is used
commit
|
commitdiff
|
tree
2014-05-16
David van der
Sp
o
el
Fixes a complicated bug in g_anae
i
g
.
commit
|
commitdiff
|
tree
2014-02-10
David van
d
er Spoel
M
o
ved
co
n
ditional cma
k
e code for
vmdi
o
.
commit
|
commitdiff
|
tree
2013-12-23
David van der Spo
e
l
Fixed c
o
mpilation issue due to gcc4
.
8
commit
|
commitdiff
|
tree
2013-07-24
David
v
an
d
e
r
Spoel
F
i
x
es #1312 uninitialized error in g
_
enemat
.
commit
|
commitdiff
|
tree
2013-05-16
David van der Spoel
Fixed two
c
o
mpilation
is
s
ues
.
commit
|
commitdiff
|
tree
2013-05-02
Dav
i
d v
a
n der
S
poe
l
Fixes #
1
238 g_h
y
dorder doe
s
not
c
all
s
et_pbc
.
commit
|
commitdiff
|
tree
2013-03-07
David van de
r
S
p
oel
Fixes #118
3
PBC bug in g_mindist
commit
|
commitdiff
|
tree
2013-02-13
David van
d
er
S
poel
Plain
text q
u
otes
.
commit
|
commitdiff
|
tree
2012-11-26
David
van der Spoel
Fixes
#
103
5
NaN
in g_cluster
out
p
ut
.
commit
|
commitdiff
|
tree
2012-11-20
David van
d
er S
p
oel
Fixes bu
g
in g_
h
bond that makes it
p
roduce fatal er
r
o
r
.
commit
|
commitdiff
|
tree
2012-10-21
D
a
vid van
der Spoel
F
ixed Bug #
5
93 about m
e
m
o
ry hole in trjcat
.
commit
|
commitdiff
|
tree
2012-10-04
Davi
d
v
a
n
d
e
r Spoel
S
et return va
l
u
e
to FALSE (0) in est
i
m
a
te_d
t
in
l
i
b
xdrf
.
c
commit
|
commitdiff
|
tree
2012-09-07
David
va
n
der Spoel
A
dapted N
M
R rela
t
ed data to new pdb format
.
commit
|
commitdiff
|
tree
2012-09-04
David van der Spoe
l
Made tutorial
sli
g
h
t
ly less confusing
.
commit
|
commitdiff
|
tree
2012-08-16
David van der Spoel
Optional computation of
f
luct
.
props in g_en
e
rgy
.
F
i
x
e
s
.
.
.
commit
|
commitdiff
|
tree
2012-06-30
David
v
an der Spoe
l
Fixed b
u
g
in
f
r
e
e en
e
rgy calculation for
M
o
r
se
p
ote
n
tials
commit
|
commitdiff
|
tree
2012-06-21
David van der Spoel
Fixes #961 - Shake reports wrong error
commit
|
commitdiff
|
tree
2012-03-17
David
v
a
n der
Spo
e
l
Removed qhop files from th
i
s branch
.
commit
|
commitdiff
|
tree
2012-03-10
Da
v
id van der Spoel
Vibration spectra fro
m
velocity ACF or Normal
m
o
des
.
commit
|
commitdiff
|
tree
2012-01-31
David
van d
e
r Spoel
C
h
ange
d
o
r
der of para
m
eters in
t
op file
commit
|
commitdiff
|
tree
2012-01-25
Da
v
id van der Spo
e
l
Added two new bon
d
ed functions
.
commit
|
commitdiff
|
tree
2012-01-17
D
a
vid van
der Spoel
R
e
pl
a
ce s
t
derr
b
y
stdout in e
d
itconf termi
n
al output
.
.
.
commit
|
commitdiff
|
tree
2012-01-04
David
van der Spoel
Introduc
e
d fatal
e
rror in gro
m
pp for in
c
o
r
r
ect use
.
.
.
commit
|
commitdiff
|
tree
2011-09-21
Da
v
id van der Spoel
Commented o
u
t
p
art o
f
this ne
w
program that was
n
ot
.
.
.
commit
|
commitdiff
|
tree
2011-09-21
Davi
d
v
a
n der Spoel
Fixed do
c
umen
t
ati
o
n issue described in redmine issue
.
.
.
commit
|
commitdiff
|
tree
2011-09-21
Da
v
id van der Spoel
Fixed docum
e
n
t
ation is
s
ue described in redm
i
n
e issue
.
.
.
commit
|
commitdiff
|
tree
2011-09-19
Dav
i
d
van
d
e
r Spoel
Fixed compilation issue
s
commit
|
commitdiff
|
tree
2011-09-19
David v
a
n der
S
po
e
l
Resolved
gerrit
i
ssue https://g
e
rr
i
t
.
gromacs
.
o
rg/#change,126
commit
|
commitdiff
|
tree
2011-09-13
D
avid v
a
n der Spoel
A
dde
d
warning li
n
e
.
commit
|
commitdiff
|
tree
2011-05-23
David
van
der Spoel
Re
-
implemented the fluctuation a
n
alysis, based on
Enth
a
lpy
.
.
.
commit
|
commitdiff
|
tree
2011-05-23
Da
v
i
d
van de
r
Spoel
Re-implemented the fluctuation analysis, based on
Enthalpy
.
.
.
commit
|
commitdiff
|
tree
2011-04-10
David van
d
er Spoel
Merge branch
'releas
e
-4
-
5-patches' of
git
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2011-04-10
David v
a
n der S
p
oel
Add
e
d g_hydorder
.
1 man page
.
commit
|
commitdiff
|
tree
2011-04-06
David van der Spo
e
l
Fixed head
e
r f
o
r gmx_conect_init
commit
|
commitdiff
|
tree
2011-04-06
David van
d
er Spo
e
l
Fixed he
a
d
er
f
o
r
gmx_con
e
ct_
i
nit
commit
|
commitdiff
|
tree
2011-04-04
D
a
vid v
a
n
der Spoel
New entry
commit
|
commitdiff
|
tree
2011-01-22
David
v
an der Sp
o
e
l
Fixed b
u
g
678 which was
d
u
e to calling gmx_fat
a
l without
.
.
.
commit
|
commitdiff
|
tree
2011-01-22
David van der Spoel
Fixed bug
6
78 which
w
as due
t
o calling gmx
_
fatal without
.
.
.
commit
|
commitdiff
|
tree
2010-12-23
Davi
d
van der
Spoel
M
e
rge branch
'
release-4-5-patches'
commit
|
commitdiff
|
tree
2010-12-23
David van
der Spoel
Fi
x
e
d
bug in
s
tatistics wh
i
ch did n
o
t
a
l
low
f
itting
.
.
.
commit
|
commitdiff
|
tree
2010-12-11
David van der Spoel
Merge bra
n
ch 'relea
s
e-4-5-
p
a
tches'
commit
|
commitdiff
|
tree
2010-12-11
D
avid
v
an der
S
poel
Me
r
ge bra
n
ch 're
l
ease-4-5-pa
t
ches' of g
i
t
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-12-11
David van der Spoel
M
e
rge b
r
anch 'master' of git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-12-11
David van de
r
Spoel
Merge branch 'releas
e
-4-5-patches'
commit
|
commitdiff
|
tree
2010-12-11
David van
der Spoel
Added 1 quote
.
commit
|
commitdiff
|
tree
2010-11-28
David
van der Spoel
Merge branch 'releas
e
-4-5-patch
e
s'
commit
|
commitdiff
|
tree
2010-11-28
David van d
e
r Spoel
Fi
x
ed bug
z
illa 616 about formatting in the
help text
.
commit
|
commitdiff
|
tree
2010-11-18
David van der Spoel
Ma
d
e print
i
ng
in check_multi_init condi
t
ional, depend
i
n
g
.
.
.
commit
|
commitdiff
|
tree
2010-10-28
David
van der Spoe
l
Merge b
r
a
n
ch 'relea
s
e-
4
-5-pat
c
hes'
of gi
t
.
g
romacs
.
o
r
g
.
.
.
commit
|
commitdiff
|
tree
2010-10-28
David van der Spoe
l
Fixed
bug 604 a
s
requeste
d
.
commit
|
commitdiff
|
tree
2010-10-08
Davi
d
va
n
der Spoel
Merge branch 'rel
e
ase
-
4-5-patches' of git
.
g
romacs
.
or
g
.
.
.
commit
|
commitdiff
|
tree
2010-09-28
David van der Spoel
Re-adde
d
g_ki
n
e
t
ics to src/tools
/
M
akefile
.
a
m
commit
|
commitdiff
|
tree
2010-09-24
David van der Spo
e
l
Upda
t
ed to re
f
le
c
t bug 5
5
7
.
commit
|
commitdiff
|
tree
2010-09-17
Da
v
i
d
van der Spoel
Removed
gmx_
m
embed
f
rom cmake
files as wel
l
.
commit
|
commitdiff
|
tree
2010-09-16
Da
v
id v
a
n der Spoel
Me
r
ge b
r
anch 'release-4-5-patc
h
es'
commit
|
commitdiff
|
tree
2010-09-16
D
a
vid van der Sp
o
e
l
Corr
e
cted name of one of the developers
l
isted in h
e
ade
r
.
commit
|
commitdiff
|
tree
2010-09-14
Da
v
id van der Spo
e
l
M
erge branch 'release-4-
5
-patches'
commit
|
commitdiff
|
tree
2010-09-14
David van
d
er Spoel
Fixed bug 55
3
by checking whet
h
er an atom na
m
e is longer
.
.
.
commit
|
commitdiff
|
tree
2010-09-12
D
a
vi
d
van
d
er Sp
o
e
l
Fixed demo to wor
k
with
new pdb2
g
mx that requires t
w
o
.
.
.
commit
|
commitdiff
|
tree
2010-08-30
David van der Spoel
Disabled com
p
i
l
ati
o
n
of
g
_me
m
bed
f
o
r
the
time being
.
commit
|
commitdiff
|
tree
2010-08-30
Dav
i
d
v
an der
Spoel
Merge b
r
a
nch 're
l
ease
-
4
-
5-patches'
commit
|
commitdiff
|
tree
2010-08-30
David v
a
n d
e
r Spo
e
l
Added one quote
.
commit
|
commitdiff
|
tree
2010-08-25
David van
der S
p
oe
l
Fixe
d
compilation
of t
h
ese resolved conflicts as well
.
.
.
commit
|
commitdiff
|
tree
2010-08-25
David va
n
d
e
r Spo
e
l
fixed conflicts
.
commit
|
commitdiff
|
tree
2010-08-25
D
a
vid
v
a
n der Spoel
M
erge branch 'release-4-5-
p
atc
h
es'
commit
|
commitdiff
|
tree
2010-08-25
David van der Sp
o
el
Made gen
r
estr -co
n
s
tr to prod
u
ce c
o
nstrai
n
t
s
of t
y
pe
.
.
.
commit
|
commitdiff
|
tree
2010-08-22
David v
a
n de
r
Spoel
Me
r
ge branch 'release-4-5-patches'
commit
|
commitdiff
|
tree
2010-08-22
David van der
S
poel
Fixe
d
b
ug 417
.
commit
|
commitdiff
|
tree
2010-08-19
Da
v
i
d
van der
S
po
e
l
Fix
e
s more misery in fu
n
c
tio
n
skipstr, where pointers
.
.
.
commit
|
commitdiff
|
tree
2010-08-19
David van der Spoel
A
d
d
e
d
two missing
i
n
c
lu
d
e f
i
les
.
Fixed horrible coding
.
.
.
commit
|
commitdiff
|
tree
2010-08-16
David van d
e
r Spoel
Added
h
e
a
der
f
ile to phys
i
cs
.
c
commit
|
commitdiff
|
tree
2010-08-16
Dav
i
d van der
S
poel
Add
e
d
rou
t
ine
s
to physics
.
c fo
r
conve
r
tin
g
a string
.
.
.
commit
|
commitdiff
|
tree
2010-08-16
David van de
r
S
poel
A
dded a fil
e
physi
c
s
.
c
with routine
s
tha
t
c
o
nve
r
t values
.
.
.
commit
|
commitdiff
|
tree
2010-08-11
David v
a
n de
r
Spoel
Add
e
d
const in header for th
e
split functio
n
as
w
ell
.
commit
|
commitdiff
|
tree
2010-08-11
David van der
S
poel
Made str a
r
gument to function split to be of type const
.
.
.
commit
|
commitdiff
|
tree
2010-08-04
David van de
r
Spoel
Mer
g
e branch 'release-
4
-5-patche
s
'
commit
|
commitdiff
|
tree
2010-08-04
Dav
i
d
v
an
d
er
Spoel
Fix
e
d reuse o
f
varia
b
l
e
as temp variab
l
e
before printi
n
g
.
.
.
commit
|
commitdiff
|
tree
2010-08-03
David van de
r
Spoel
Merge
b
ranch '
r
elease-4-5-
p
a
t
ches'
commit
|
commitdiff
|
tree
2010-08-03
David van der Spoel
Fixed bu
g
487
ac
c
ord
i
ng to provided pa
t
ch
.
commit
|
commitdiff
|
tree
2010-08-03
D
a
v
i
d van der
Spoel
Merge bran
c
h 're
l
ease-4-5-patches'
commit
|
commitdiff
|
tree
2010-08-03
D
a
v
i
d van der Spoel
Fixe
d
documentat
i
on text
a
ccordin
g
to bugzilla 486
commit
|
commitdiff
|
tree
2010-08-01
D
avid
v
an der Spoel
Merge branc
h
're
l
ease-4
-
5
-
p
a
tches' of git
.
gro
m
acs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-01
D
a
v
id van der
S
p
o
el
Moved pdb2top
.
h from
s
r
c/kernel to includ
e
to allow
.
.
.
commit
|
commitdiff
|
tree
2010-07-31
David
v
an d
e
r Spoel
Ren
a
m
ed typename to my_ty
p
ename
in index
.
c since
typename
.
.
.
commit
|
commitdiff
|
tree
2010-07-15
Da
v
i
d
van der
S
poel
Fixed compil
a
t
io
n
i
ssue c
o
r
re
s
p
on
d
i
n
g to bug 468
commit
|
commitdiff
|
tree
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