repo.or.cz
/
gromacs.git
/
search
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
log
|
graphiclog1
|
graphiclog2
|
commit
|
commitdiff
|
tree
|
refs
|
edit
|
fork
first
·
prev
·
next
Merged legacyheaders/types/inputrec.h into mdtypes/inputrec.h
2015-11-15
Da
v
id van
d
e
r Spoe
l
Merged
legacyh
e
aders/types/inp
u
trec
.
h into mdtypes
.
.
.
commit
|
commitdiff
|
tree
2015-11-15
D
a
vid van de
r
Spoel
M
erged legacyhe
a
ders/typ
e
s
/
s
tat
e
.
h
into m
d
t
y
pes/stat
e
.
h
commit
|
commitdiff
|
tree
2015-11-13
Davi
d
van d
e
r
Spoel
R
e
placed ato
m
_id by i
n
t
.
commit
|
commitdiff
|
tree
2015-11-13
David van der Spoe
l
Moved genborn
.
h to
m
dlib
commit
|
commitdiff
|
tree
2015-11-12
Da
v
id van d
e
r Sp
o
el
Mo
v
e
d
t
xtdump
.
* to fileio
.
commit
|
commitdiff
|
tree
2015-11-12
D
a
vid
v
an der Spoe
l
Moved c
o
pyrite
.
* to filei
o
fr
o
m g
m
xli
b
and legacyheaders
.
commit
|
commitdiff
|
tree
2015-11-11
Dav
i
d van der
Spoel
M
oved
inputrec
.
* from gmxlib and
legacyheaders to mdtypes
.
commit
|
commitdiff
|
tree
2015-11-10
David van der Sp
o
e
l
Remove
d
legacyhea
d
ers/typed
e
f
s
.
h
commit
|
commitdiff
|
tree
2015-11-03
David van der Spoel
Moved
df_
h
istory uti
l
ity routines
f
rom
t
y
pedefs
to
.
.
.
commit
|
commitdiff
|
tree
2015-11-01
David van der Spoe
l
R
e
placed NOTSET
from t
y
p
edefs
.
h by local solutions
.
commit
|
commitdiff
|
tree
2015-10-23
David van
d
er
Spoel
Re
m
o
v
ed en
e
rgyhi
s
tory code from
t
ype
d
e
fs to a
s
epa
r
ate
.
.
.
commit
|
commitdiff
|
tree
2015-10-18
Da
v
id
v
an der Spoel
Mov
e
d pbc/cut-off
related ut
i
lities from typedefs to
.
.
.
commit
|
commitdiff
|
tree
2015-10-15
David van d
e
r Spoel
Fr
e
ed mem
o
ry
in leg
a
cy
statisti
c
s rout
i
n
e
s
.
commit
|
commitdiff
|
tree
2015-10-03
Da
v
id van der Spoel
Removed sim
p
l
e
.
h
commit
|
commitdiff
|
tree
2015-10-02
David v
a
n
d
er Spo
e
l
Removed simp
l
e
.
h
f
rom nb
_
kernel_
s
se4_1_XX
commit
|
commitdiff
|
tree
2015-10-02
David van der Sp
o
el
Re
m
oved simpl
e
.
h f
r
om nb_ke
r
n
e
l
_sse2
_
XX
commit
|
commitdiff
|
tree
2015-10-02
David
v
an der
Spoel
Removed simple
.
h from nb_kernel
_
c
and nb_kern
e
l_
s
p
a
rc
6
4_
h
pc
.
.
.
commit
|
commitdiff
|
tree
2015-10-02
David van der Spoel
Removed in
c
lude si
m
ple
.
h from n
b
_
k
ernel_avx_128_fma_X
X
commit
|
commitdiff
|
tree
2015-10-02
Davi
d
van der Spoel
Removed simple
.
h from nb
_
kernel
_
avx_25
6
_XX
commit
|
commitdiff
|
tree
2015-10-02
Davi
d
van der
Spoe
l
Removed output_env_t, now
using g
m
x_output_
e
nv_t *
.
.
.
commit
|
commitdiff
|
tree
2015-10-01
Da
v
id
v
an d
e
r Spoel
R
e
m
ove
d
types/nrnb
.
h from typedefs
.
h
.
commit
|
commitdiff
|
tree
2015-09-30
Dav
i
d v
a
n de
r
Spoel
Removed types/nblist
.
h and types/n
s
grid
.
h
from t
y
pedefs
.
h
commit
|
commitdiff
|
tree
2015-09-30
D
avid van der Spo
e
l
Removed
types/mdatom
.
h from
t
ypedefs
.
h
commit
|
commitdiff
|
tree
2015-09-29
David v
a
n der Spoel
Removed types
/
inputrec
.
h from
t
ypedefs
.
h
a
nd releted
.
.
.
commit
|
commitdiff
|
tree
2015-09-29
David van der S
p
oel
Fixes bug in the
c
omp
u
tation o
f
C
o
e
fficient of
Therma
l
.
.
.
commit
|
commitdiff
|
tree
2015-09-27
D
a
v
i
d van d
e
r S
p
oel
Removed types/f
o
r
c
erec
.
h from typedefs
.
h
commit
|
commitdiff
|
tree
2015-09-25
D
a
v
id van der
Sp
o
el
Rem
o
ved includ
e
o
f
type
s
/ifunc
.
h from typedefs
.
h
commit
|
commitdiff
|
tree
2015-09-22
David van d
e
r Spoel
Removed four includes fr
o
m l
e
ga
c
y
h
eaders/typedefs
.
h
commit
|
commitdiff
|
tree
2015-09-22
David van der
Sp
o
el
Removed
legacyhea
d
ers/t
y
p
es/comm
r
ec_fw
d
.
h fr
o
m typede
f
.
h
commit
|
commitdiff
|
tree
2015-09-10
David van
d
e
r
Spoel
Move
d
c
o
ntent from
m
drun
.
h
to se
p
arate headers
.
commit
|
commitdiff
|
tree
2015-09-10
D
avid van der
Spoel
R
emoved <sys/type
s
.
h> and
"
types/const
r
.
h" fr
o
m typ
e
de
f
s
commit
|
commitdiff
|
tree
2015-09-09
D
a
vid van
d
er S
p
oel
Remov
e
d fil
e
io/trx
.
h from typ
e
defs
.
h
commit
|
commitdiff
|
tree
2015-09-08
David van d
e
r
Spoel
Moved
f
u
n
c
tions
o
p
erat
i
ng on forcere
c
to separ
a
t
e header
.
commit
|
commitdiff
|
tree
2015-08-28
Da
v
id van de
r
Sp
o
el
A
d
d
ed
e
nergy
(
edr) file ty
p
e to Options headers
.
commit
|
commitdiff
|
tree
2015-08-28
Dav
i
d van der Spoe
l
Ad
d
ed addi
t
ional constru
c
tor t
o
S
t
r
i
ngS
t
r
eam c
l
as
s
.
.
.
commit
|
commitdiff
|
tree
2015-08-03
Da
v
id van d
e
r S
p
oel
Made
o
utp
u
t
f
r
o
m dumping neig
h
t
b
orlists easier t
o
read
.
commit
|
commitdiff
|
tree
2015-07-31
David van
der
Sp
o
e
l
Chang
e
i
niti
a
l
parame
t
ers for testing exp
f
it
.
commit
|
commitdiff
|
tree
2015-07-29
D
a
vid
v
an
d
er Spo
e
l
Code for checkin
g
xv
g
files in testutils
.
commit
|
commitdiff
|
tree
2015-04-17
Davi
d
van de
r
Spoel
Update
d
e
x
p
onential fitting
t
o m
a
k
e
it robust
.
commit
|
commitdiff
|
tree
2015-04-09
David van
d
e
r
Spoel
C
l
arifie
d
comments for time-d
e
pend
e
nt
ele
c
tric fields
.
commit
|
commitdiff
|
tree
2015-04-08
D
avid
van der Spo
e
l
Fixed i
n
correct o
u
tput o
f
gb_algo
r
i
th as
sa_algorithm
.
commit
|
commitdiff
|
tree
2015-03-02
David van der
Spoel
Updated do
c
u
menta
t
ion for electric fields
.
commit
|
commitdiff
|
tree
2014-12-13
David van
der
S
p
o
el
Four
new quotes from ar
o
und the wor
l
d
.
commit
|
commitdiff
|
tree
2014-11-28
David van der Spoel
Fixes re
c
ently introduced bug in
gmx analyze
.
commit
|
commitdiff
|
tree
2014-11-24
Da
v
id van der Spoel
Added warn
i
ng
s
for ewal
d
-geomet
r
y and surf
a
ce-e
p
s
ilon
commit
|
commitdiff
|
tree
2014-10-28
David va
n
d
e
r Spoel
Even more refreshing quotes
.
commit
|
commitdiff
|
tree
2014-10-14
Davi
d
van der Spoel
Reorga
n
izing a
n
alysis of c
o
rrelation fun
c
t
i
ons
.
commit
|
commitdiff
|
tree
2014-09-23
David van d
e
r Spoel
Fixes potential bug in neighborsearching
.
commit
|
commitdiff
|
tree
2014-09-17
David van der Spoel
M
erge re
l
e
a
s
e-
5
-0 into
m
aster
commit
|
commitdiff
|
tree
2014-09-10
David van der
S
poel
Remo
v
e
.
t
p
a,
.
tpb
,
.
tpx,
.
t
r
j fil
e
s
.
P
a
rt of #1500
.
commit
|
commitdiff
|
tree
2014-08-30
David van der Spoe
l
Fixes issue wit
h
vsiten
and verlet buffe
r
s
.
commit
|
commitdiff
|
tree
2014-07-05
Da
v
id
v
an der Spoe
l
Fixed inconsistency in blocka handl
i
ng
.
commit
|
commitdiff
|
tree
2014-06-29
Dav
i
d van der Spoel
Fi
x
e
s
#15
3
2, SEGV in g_cur
r
ent
.
commit
|
commitdiff
|
tree
2014-06-25
Davi
d
van
der
Spoel
Ad
d
e
d check
for domain dec
o
m
p
o
sition and
s
he
l
ls
.
commit
|
commitdiff
|
tree
2014-06-24
David v
a
n der Spoel
Add
e
d c
h
ec
k
in grompp for shells and inputr
e
c
is
s
ues
.
commit
|
commitdiff
|
tree
2014-06-22
David van der Spoel
Impleme
n
ted
fat
a
l error f
o
r
n
s
tcalcenergy!=1 with shells
.
commit
|
commitdiff
|
tree
2014-06-13
Dav
i
d
van der Spoel
Fix
memory
-
usage error in g_chi
commit
|
commitdiff
|
tree
2014-06-11
David van der Sp
o
e
l
F
i
xes bug whe
r
e -e and -dt flags did
no
t
work anymore
.
commit
|
commitdiff
|
tree
2014-06-07
David van d
e
r Spoel
Mer
g
e "Merge
release-5-0
i
n
to master"
commit
|
commitdiff
|
tree
2014-06-07
David van de
r
Spoel
Merge release
-
5-0 into master
commit
|
commitdiff
|
tree
2014-06-02
David van de
r
Spoel
Fi
x
e
d
wrong jo
u
rnal ref
e
rence in manual
commit
|
commitdiff
|
tree
2014-05-31
D
a
vid
van der
S
p
oel
Permit trjconv
t
o read and write veloci
t
ies with TNG
.
.
.
commit
|
commitdiff
|
tree
2014-05-16
Da
v
id
van
d
er
Spo
e
l
Fixes a compli
c
ated bug in
g_ana
e
i
g
.
commit
|
commitdiff
|
tree
2014-05-15
David
v
a
n der Spoel
Added
c
m
ak
e
profiling support
commit
|
commitdiff
|
tree
2014-04-02
Dav
i
d van de
r
Spoel
Remov
e
d possibility of compiling with GSL
.
commit
|
commitdiff
|
tree
2014-03-31
D
a
vid v
a
n d
e
r S
p
oel
F
ix
e
d com
p
ilat
i
o
n
i
s
sue in
fgrid
.
cpp d
u
e to
i
n
t/e
n
u
m
commit
|
commitdiff
|
tree
2014-03-06
David van
d
er Spoel
Six new q
u
otes
f
r
o
m c
l
a
s
sic literatur
e
.
commit
|
commitdiff
|
tree
2014-02-11
David van de
r
Spoel
F
ixe
d
another
v
m
di
o
i
ssue
.
commit
|
commitdiff
|
tree
2014-02-10
David van der Spoel
Moved conditional cmake code for vmdio
.
commit
|
commitdiff
|
tree
2014-01-28
David van der Spoel
Moved r
a
ndom number
g
e
n
erator code to separate dir
.
commit
|
commitdiff
|
tree
2014-01-18
Davi
d
v
a
n
d
er Spoel
This pat
c
h mo
v
es
the
s
tatis
t
i
c
s library to its
o
wn
.
.
.
commit
|
commitdiff
|
tree
2014-01-17
David van der Spoel
T
his
patch moves preprocessing headers
to gmxprepro
c
ess
commit
|
commitdiff
|
tree
2014-01-15
David van
de
r
S
poel
Thi
s
patch
m
oves the nrama
.
[ch] to the
g
mxan
a
dir
.
commit
|
commitdiff
|
tree
2014-01-13
D
avid
v
a
n der Spoel
Cleaned up
l
ist of G
R
OMACS a
u
thors
commit
|
commitdiff
|
tree
2014-01-09
Da
v
id van der Spoel
Fixed precisio
n
i
n t
h
e
r
mal expans
i
on coefficient
c
alc
.
commit
|
commitdiff
|
tree
2013-12-23
David van
der Spoel
Fixed compilation issue
d
u
e to gcc4
.
8
commit
|
commitdiff
|
tree
2013-12-21
Dav
i
d van der Spoel
More Nobel
q
uote
s
a
nd oth
e
rs
commit
|
commitdiff
|
tree
2013-11-07
D
a
vid van de
r
Spoel
12 new quotes
commit
|
commitdiff
|
tree
2013-09-30
Davi
d
van der Spoel
Change name of
gm
x
dump to dum
p
and g
m
xc
h
e
ck
to chec
k
commit
|
commitdiff
|
tree
2013-09-29
David va
n
der Sp
o
el
F
i
xe
s
bug
in processing virt
u
a
l_sitesn i
n
gr
o
m
p
p
.
commit
|
commitdiff
|
tree
2013-09-26
David v
a
n
d
e
r Spoel
Ma
d
e MW
of the Vsite partic
l
e typ
e
.
commit
|
commitdiff
|
tree
2013-09-21
David
van der Spoel
Move
d
ng
m
x
t
o C++, rena
m
e
d it t
o
view
.
commit
|
commitdiff
|
tree
2013-08-30
David
va
n
der Spo
e
l
Upda
t
ed g_clus
t
e
r
commit
|
commitdiff
|
tree
2013-07-24
David v
a
n
d
e
r S
p
oel
Fixes
#
1312 uninitialize
d
error in g_enemat
.
commit
|
commitdiff
|
tree
2013-07-17
Da
v
id van der Sp
o
el
Ad
d
e
d
citation to f
r
ee
volume
p
aper
.
commit
|
commitdiff
|
tree
2013-06-14
D
avid
v
an der Spoe
l
Ne
w
a
n
al
y
s
i
s t
o
ol
t
o co
m
pute the free volu
m
e and total
.
.
.
commit
|
commitdiff
|
tree
2013-05-30
David
v
an
der Spoel
Fixes #1194 e
r
ro
r
reading 4
.
5
.
5 tpr files wi
t
h dihres
commit
|
commitdiff
|
tree
2013-05-16
David van
d
er S
p
o
e
l
F
i
x
ed two compilatio
n
issues
.
commit
|
commitdiff
|
tree
2013-05-02
David van d
e
r Spoel
Fixes #1
2
38
g_hydorder does not cal
l
s
et
_
pb
c
.
commit
|
commitdiff
|
tree
2013-05-01
David
v
a
n
d
er Spoe
l
Merge "Updated sour
c
e for Van
der Waals rad
i
i
.
"
commit
|
commitdiff
|
tree
2013-04-25
D
a
vid va
n
der
S
poel
U
p
d
ated so
u
rce f
o
r
V
an der Waals ra
d
ii
.
commit
|
commitdiff
|
tree
2013-03-07
David van de
r
Spoel
Fix
e
s
#1183 PBC bu
g
in g_
m
indist
commit
|
commitdiff
|
tree
2013-02-13
D
avi
d
van
d
er Spoel
Pl
a
in text q
u
o
t
es
.
commit
|
commitdiff
|
tree
2013-01-11
Dav
i
d van der Sp
o
el
Fixes #994 confusion in atomprop
.
commit
|
commitdiff
|
tree
2012-11-26
D
avid van der Spoel
Fixes #1035 NaN in
g
_
c
luster outpu
t
.
commit
|
commitdiff
|
tree
2012-11-20
D
avid
v
an
d
er
S
poel
F
i
xes bug in g_hbond th
a
t
makes it produce fatal error
.
commit
|
commitdiff
|
tree
2012-11-12
David van d
e
r Spoel
Fixes #1
0
2
0
opti
o
n
s in g_enem
a
t
commit
|
commitdiff
|
tree
2012-10-21
David van der Spoel
Fixed Bug #593
ab
o
ut memory h
o
le in trjca
t
.
commit
|
commitdiff
|
tree
2012-10-04
David
van der Spoel
Set return v
a
lue to FALSE
(
0) in estimate_dt in libxdrf
.
c
commit
|
commitdiff
|
tree
2012-09-15
David va
n
der
S
po
e
l
M
e
rge "Ad
a
p
ted NMR
rel
a
ted data to n
e
w pdb for
m
at
.
.
.
.
commit
|
commitdiff
|
tree
next