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Remove unnecessary GPU checking code
2017-07-10
C
a
rsten Kutzner
A
d
ded mi
s
sing
.
mdp file documentation for the enfor
c
ed
.
.
.
commit
|
commitdiff
|
tree
2017-06-23
C
a
r
sten Kutzner
Fixe
d
#2206 IMD
i
n
terfac
e
m
alfu
n
ctions
commit
|
commitdiff
|
tree
2017-06-16
Car
s
ten Kutzner
Fixed a
consistency ch
e
ck in make_edi for flooding
commit
|
commitdiff
|
tree
2017-06-09
Carste
n
Ku
t
z
n
er
Mov
e
d essential dynamics initialization call
into do_md(
)
commit
|
commitdiff
|
tree
2017-06-09
Carsten Ku
t
zne
r
Adopt
and document imple
m
entation policy for
M
D
modul
e
s
commit
|
commitdiff
|
tree
2017-04-29
Cars
t
en Kutz
n
e
r
M
inor
heade
r
file cle
a
nup i
n
ED, I
M
D and CompEL modules
commit
|
commitdiff
|
tree
2017-04-19
C
a
rsten Ku
t
zn
e
r
R
emove unu
s
ed for
w
ard declarations of t_comm
r
ec in
.
.
.
commit
|
commitdiff
|
tree
2017-03-02
Carst
e
n
Kutzner
R
emove u
n
necessary include
commit
|
commitdiff
|
tree
2016-11-16
Carsten Kutzner
Increase
d
the default reset s
t
ep to 1500 in g
m
x tune
_
pme
commit
|
commitdiff
|
tree
2016-11-15
Cars
t
en Kut
z
ner
F
ixed
typo in mem
b
ed
.
cpp
commit
|
commitdiff
|
tree
2016-04-14
Carsten Ku
t
zn
e
r
Corr
e
c
t
e
d va
l
ue of electric conversi
o
n
f
actor f in
.
.
.
commit
|
commitdiff
|
tree
2016-03-22
C
arsten Kutzner
Clean
-
up code for s
w
apcoord
s
.
commit
|
commitdiff
|
tree
2016-03-18
Car
s
ten
K
utzner
Clar
i
fied license text in the
.
tex
manual
commit
|
commitdiff
|
tree
2016-03-17
Cars
t
en Kutzner
Fix membed initia
l
izati
o
n
commit
|
commitdiff
|
tree
2016-02-18
C
arsten K
u
tzner
Small u
p
date to reference
m
a
n
ual
commit
|
commitdiff
|
tree
2016-02-16
Carsten Kutzner
C
h
ange
d
norm(
.
.
.
) > 0 cond
i
tion to
n
o
r
m
2
(
.
.
.
) > 0 i
n
.
.
.
commit
|
commitdiff
|
tree
2016-02-16
C
a
rsten Kutzner
I
m
pro
v
ed/enlarg
e
d
Fig
.
4
.
9
i
n manual for
b
e
t
ter
re
a
dability
commit
|
commitdiff
|
tree
2016-01-20
C
a
r
st
e
n
K
utz
n
er
Made g_tune_pm
e
work
w
ith -cpi -deffnm combina
t
io
n
commit
|
commitdiff
|
tree
2015-11-17
Carst
e
n
Kutzner
Fixed
-
npstr
i
ng
c
ommand lin
e
ar
g
ument in gmx tune_pme
commit
|
commitdiff
|
tree
2015-11-13
Ca
r
sten Ku
t
zner
Ion/
w
ater pos
i
tion swapping f
o
r mul
t
iple ion type
s
.
.
.
commit
|
commitdiff
|
tree
2015-10-12
Carsten K
u
tzner
Describe
d
t
he comp
u
tational elect
r
ophysiolog
y
.
md
p
.
.
.
commit
|
commitdiff
|
tree
2015-10-07
Carsten Kutzn
e
r
E
x
t
r
a
options for
c
omputati
o
nal el
e
ct
r
ophysiol
o
g
y
.
commit
|
commitdiff
|
tree
2015-10-07
Carsten Kutzner
Cod
e
cleanup in swapcoo
r
ds
.
cpp
commit
|
commitdiff
|
tree
2015-10-02
Carsten Kutzner
Fixed a bug
in computatio
n
al
electrophysi
o
logy w
i
th DD
commit
|
commitdiff
|
tree
2015-07-15
Carsten Kutzner
Removed in
f
orm
a
tio
n
about
o
bsolete
.
ed
o
file for
m
a
t
commit
|
commitdiff
|
tree
2014-12-09
Carsten Kutzner
Ma
k
e
t
une_pme unde
r
stand
the
"-nsteps"
o
ption
.
Fixes
.
.
.
commit
|
commitdiff
|
tree
2014-12-08
C
arsten Kutzner
Fixed a typo
i
n the
manua
l
.
commit
|
commitdiff
|
tree
2014-11-12
Carsten Kutzner
Updated some
.
md
p
f
i
l
e variable
s
to use "-" instead
.
.
.
commit
|
commitdiff
|
tree
2014-10-20
Cars
t
en K
u
tzner
F
i
x order of ED/swap b
l
ocks duri
n
g checkp
o
i
n
t readi
n
g
.
commit
|
commitdiff
|
tree
2014-10-01
Ca
r
sten Kutzner
Allow
g
mx tune_pme t
o
ski
p
the c
h
eck
f
or com
m
and-line
.
.
.
commit
|
commitdiff
|
tree
2014-08-15
Carsten Kutzner
Fixed ou
t
put of eigenvalues in
g
_covar
.
F
ixes
#1575
commit
|
commitdiff
|
tree
2014-06-27
Carsten Kutz
n
er
Remove obsolete pull-geometry option 'posit
i
on
'
from
.
.
.
commit
|
commitdiff
|
tree
2014-04-10
Ca
r
sten Ku
t
zner
Re-us
e
gmx_with
i
n_tol from math/utilities inste
a
d of
.
.
.
commit
|
commitdiff
|
tree
2014-03-31
Car
s
te
n
Kutzner
F
ix documentation of s
w
ap/enums
.
h
commit
|
commitdiff
|
tree
2014-03-28
Carste
n
K
u
tzner
Fix
docume
n
ta
t
ion issues for interacti
v
e
M
D
m
o
du
l
e
.
commit
|
commitdiff
|
tree
2014-03-26
Carsten Kutzner
D
ocu
m
ent
a
tion hous
e
-ke
e
ping in
file swapcoords
.
c
commit
|
commitdiff
|
tree
2014-03-14
Carsten K
u
tzner
Av
o
i
d
c
r
oss produ
c
t with z
e
ro
vector
in rotational
.
.
.
commit
|
commitdiff
|
tree
2014-03-14
Carsten Kut
z
ner
The van d
e
r Waals radius
mus
t
equal the
C
o
ulomb r
a
dius
.
.
.
commit
|
commitdiff
|
tree
2014-02-16
C
arsten Kutzner
Small enhanc
e
ment
of computational electroph
y
s
i
ology
.
.
.
commit
|
commitdiff
|
tree
2014-01-28
Carst
e
n
Kutzner
A
l
low for "comp
u
t
ationa
l
e
lec
t
ro
p
hysiolo
g
y" s
i
mulations
.
.
.
commit
|
commitdiff
|
tree
2014-01-13
Ca
r
sten Ku
t
z
n
e
r
Move pul
l
code to separ
a
te su
b
direc
t
ory
commit
|
commitdiff
|
tree
2014-01-11
Carsten Kutzne
r
Move ess
e
ntial dy
n
am
i
cs / f
l
o
o
ding code to
s
eparate
.
.
.
commit
|
commitdiff
|
tree
2014-01-10
Cars
t
en Kutzner
Read
e
s
sential dynamics da
t
a from check
p
o
i
nt
at
c
or
r
ect
.
.
.
commit
|
commitdiff
|
tree
2014-01-05
Carsten
K
utz
n
er
Removed a few
t
y
p
os
i
n
three G
e
rman
q
uotes
.
commit
|
commitdiff
|
tree
2013-12-26
C
ars
t
e
n
Kutzne
r
P
a
ss on default value of radste
p
in make_edi
commit
|
commitdiff
|
tree
2013-12-25
Carsten Kutzner
Essential dynamics: move b
N
eedDo
E
ds
a
m evaluat
i
on to
.
.
.
commit
|
commitdiff
|
tree
2013-12-23
Ca
r
sten
Kutzner
Fixed es
s
e
n
tial dynami
c
s
(
ED) continuation
f
rom
.
c
p
t
.
.
.
commit
|
commitdiff
|
tree
2013-08-01
Carsten Kutzner
Pr
o
perly finalize M
P
I on mdrun -
v
ersion
.
F
i
xes
#1313
commit
|
commitdiff
|
tree
2013-06-26
C
arsten Kutz
n
e
r
Fixed -
n
pstring command line
a
r
g
u
ment in g_tune_pme
commit
|
commitdiff
|
tree
2013-05-28
C
arste
n
Kutz
n
e
r
Fixed
c
alculation of sla
b
b
u
ffer
size f
o
r
f
lexible
.
.
.
commit
|
commitdiff
|
tree
2013-05-28
Carste
n
Kutz
n
er
Fix f
o
r a
r
are condition in flexible rotation potentials
.
commit
|
commitdiff
|
tree
2013-05-27
Carsten
K
utzne
r
C
o
de cleanup in enfo
r
c
ed rotatio
n
module, r
e
mo
v
e
warnings
.
commit
|
commitdiff
|
tree
2013-05-16
Ca
r
sten Kutzner
Choose
t
he
PBC image
of each ro
t
ation
group ato
m
d
epen
d
ing
commit
|
commitdiff
|
tree
2013-04-29
Carsten Kutzne
r
Evaluat
e
enforced ro
t
ation potenial w
i
th Ve
r
let,
f
i
x
es
.
.
.
commit
|
commitdiff
|
tree
2013-03-08
Carsten Kutzner
E
ssentia
l
dynamics: fix
e
d legen
d
in ED
.
x
v
g
ou
t
put
.
.
.
commit
|
commitdiff
|
tree
2013-02-18
Cars
t
en
K
utzner
M
ade g_tune
_
pme
work wit
h
4
.
6
if user sets "-p"
comm
a
nd
.
.
.
commit
|
commitdiff
|
tree
2013-02-13
Carsten Kutzner
Fixed the
MPI reco
g
nitio
n
s
t
ring in g_tun
e
_pme
commit
|
commitdiff
|
tree
2013-01-22
Carsten Kutzn
e
r
Mo
v
ed
a
f
e
w
comments back
into p
o
sition
commit
|
commitdiff
|
tree
2013-01-17
Carsten Kutzner
Ad
d
ed note
a
bout
make_e
d
i and f
l
ooding in ED pa
r
agraph
commit
|
commitdiff
|
tree
2013-01-16
Cars
t
en
Kutzner
Made g_tune_pm
e
work corre
c
t
ly again with thread-MPI
.
.
.
commit
|
commitdiff
|
tree
2013-01-14
Carsten
K
utzner
E
ssen
t
ial dynami
c
s o
u
tput file no
w
i
n
.
xvg
f
ormat
commit
|
commitdiff
|
tree
2012-12-20
Carsten K
u
tzner
Small fix for g
_
tu
n
e_
p
me
commit
|
commitdiff
|
tree
2012-12-20
C
a
r
s
ten Kutzne
r
Essential dynamics: fixe
d
resta
r
ts
w
hen ED
group
has
.
.
.
commit
|
commitdiff
|
tree
2012-11-06
Carsten Kut
z
ne
r
Made g_tune_pme work cor
r
ect
l
y when ir->init_st
e
p > 0
commit
|
commitdiff
|
tree
2012-10-16
Cars
t
en Kutzner
Made g_
t
une
_
p
m
e
read (
n
s/day) from 4
.
6 md
.
log
o
utput
.
.
.
commit
|
commitdiff
|
tree
2012-10-16
Carsten
Kutzner
Re
m
o
v
ed obsolete hint in error
messag
e
.
commit
|
commitdiff
|
tree
2012-08-07
Carsten
K
u
t
zner
Fixed es
s
enti
a
l dynami
c
s / flo
o
d
ing g
r
oup PBC ser
i
al
commit
|
commitdiff
|
tree
2012-08-06
C
a
rsten
K
utzner
Fi
x
e
d calc
u
l
a
tion of
pro
j
ect
i
on for STAR an
d
/or SORI
commit
|
commitdiff
|
tree
2012-08-06
C
a
rste
n
Kut
z
ner
Ad
d
ed
c
omment in
get_structure about which stru
c
tur
e
s
.
.
.
commit
|
commitdiff
|
tree
2012-08-03
Carste
n
Kutzner
Fixed segv in essential dyn
a
m
i
cs module
commit
|
commitdiff
|
tree
2012-07-06
Carste
n
Kutzn
e
r
Enforced rot
a
ti
o
n:
PBC/restart fix
commit
|
commitdiff
|
tree
2012-06-11
Ca
r
ste
n
K
utzne
r
Sm
a
ll fix
f
or
g_
t
une
_
pme
commit
|
commitdiff
|
tree
2012-05-23
Carsten Kutzner
Revised g_tune_pme
commit
|
commitdiff
|
tree
2012-03-09
Carsten Kutzner
Mer
g
e "Improv
e
d warning note with DD and periodi
c
m
o
l
e
c
ules
.
.
.
commit
|
commitdiff
|
tree
2012-01-23
Carsten Kut
z
n
er
N
ew tool that extr
a
c
ts dye dyna
m
ics from trajectories
commit
|
commitdiff
|
tree
2011-12-20
Ca
r
sten Kutzner
Added
-dhdl to tpr
f
ile list,
f
i
xes #855
commit
|
commitdiff
|
tree
2011-12-19
Carsten
K
utzner
Enfo
r
ced ro
t
ation
commit
|
commitdiff
|
tree
2011-11-22
Carsten Kutzner
Actually -cpi
a
nd
-bc
p
o must not be identical
commit
|
commitdiff
|
tree
2011-10-31
Carste
n
Kut
z
ner
F
ixed bug #830 (segv in do_d
s
sp)
commit
|
commitdiff
|
tree
2011-08-31
Cars
t
en Kut
z
n
er
Remove segv in xpm2
p
s, fixes #611
commit
|
commitdiff
|
tree
2011-08-26
Carsten Ku
t
zner
Remov
e
segv in xpm2
p
s, fi
x
es #611
commit
|
commitdiff
|
tree
2011-08-25
Carst
e
n Kutzner
I
n
ste
a
d
of a segv, md
r
un now gives an error ms
g
i
f
.
.
.
commit
|
commitdiff
|
tree
2011-08-02
Carsten K
u
tz
n
er
Typo
.
commit
|
commitdiff
|
tree
2011-07-29
Carst
e
n
Kutzner
Fixed
calcula
t
ion of max and min number
o
f PME-only
.
.
.
commit
|
commitdiff
|
tree
2011-07-11
C
a
rsten K
u
tzn
e
r
Removed old-f
a
shioned MPE lo
g
ging
c
ode
commit
|
commitdiff
|
tree
2011-07-11
Carste
n
K
utzner
Added two
m
issing headers
commit
|
commitdiff
|
tree
2011-07-06
Cars
t
en Kutzner
Ad
d
ed g
l
obsig
.
h
to i
n
clu
d
e/t
y
pes/Ma
k
efile
.
am
commit
|
commitdiff
|
tree
2011-05-30
Ca
r
sten Kut
z
ner
Flo
o
ding
a
s
harm
.
restraint: Abort
w
hen origin positio
n
.
.
.
commit
|
commitdiff
|
tree
2011-03-30
C
a
rsten Kutzner
Chec
k
s
for zero-ma
s
s
atoms in ED, better ordering of
.
.
.
commit
|
commitdiff
|
tree
2011-03-03
Ca
r
sten K
u
tzn
e
r
Fi
x
ed wrong error m
e
ssage when
u
s
i
ng flooding code
.
.
.
commit
|
commitdiff
|
tree
2011-03-01
C
arsten Kutzner
F
ixed
b
ug #714: deprecated struct
u
re in
g
ettimeofday
commit
|
commitdiff
|
tree
2011-02-25
Carsten Kutzner
C
o
r
r
e
c
t
e
d
output of a warning messag
e
.
commit
|
commitdiff
|
tree
2011-02-25
Carst
e
n Kutzner
Added the -fix option to g_tune_pme for tuning of
r
coulomb
.
.
.
commit
|
commitdiff
|
tree
2011-02-17
C
a
rsten
Kutzner
Enforced rot
a
tion: fix comp
i
ler
warning
commit
|
commitdiff
|
tree
2011-02-16
Car
s
ten Kut
z
ne
r
M
e
rge branch
'
release-4-5-patche
s
'
commit
|
commitdiff
|
tree
2011-02-16
Car
s
ten Ku
t
zner
Merge b
r
anch
'relea
s
e
-
4-
5
-patc
h
e
s
' of git
.
g
romacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2011-02-16
Carst
e
n Kutzner
Fixed int overf
l
ow hap
p
e
ning in
g
enion when number
.
.
.
commit
|
commitdiff
|
tree
2011-01-13
Carsten Kutzne
r
Enforced rotation:
added f
i
t type
'pot
e
ntia
l
'
commit
|
commitdiff
|
tree
2011-01-04
Cars
t
en Kut
z
ner
Merge branch
'
rel
e
a
se-4-5-patches'
commit
|
commitdiff
|
tree
2010-12-02
Carsten Kutzner
M
erge branch 'releas
e
-
4
-5-
p
a
tches'
commit
|
commitdiff
|
tree
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