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
Quotes from Gottingen workshop
2017-05-01
Dav
i
d v
a
n der Sp
o
el
X
pm tes
t
for gm
x
c
l
u
stsize
commit
|
commitdiff
|
tree
2017-03-12
David van
der
S
poe
l
Added tes
t
s
for
g
mx clustsize
.
commit
|
commitdiff
|
tree
2017-03-04
Da
v
id v
a
n
der Spoe
l
Remo
v
es
r
og
u
e printing
to
x
vg file in gmx mind
i
st
commit
|
commitdiff
|
tree
2017-02-27
David van de
r
Sp
o
el
Fixe
s
bug in gmx
so
l
vate with -shell that
y
ielded 0
.
.
.
commit
|
commitdiff
|
tree
2017-02-03
David
v
an der Spoel
Fixes
S
E
G
V in
gmx order
.
commit
|
commitdiff
|
tree
2017-02-02
David van d
e
r
S
poel
On
l
y print all dangling ato
m
s with
g
rompp
-
v
commit
|
commitdiff
|
tree
2017-01-23
D
a
vid van d
e
r
S
poe
l
Added refere
n
ce for d
i
hedral function in OPLS
.
commit
|
commitdiff
|
tree
2016-12-07
David van der Spoel
Co
u
ple of new quo
t
es
commit
|
commitdiff
|
tree
2016-11-18
David van d
e
r Spoel
A
d
ded
f
irst
t
ests of b
o
nded
fo
r
c
e
fun
c
tio
n
s
.
commit
|
commitdiff
|
tree
2016-10-14
D
avid van der Spoel
Fixes s
o
m
e
memory leaks
ass
o
ciated w
i
t
h testing applied
.
.
.
commit
|
commitdiff
|
tree
2016-10-07
David van der S
p
oel
Modularize electric field
handling
commit
|
commitdiff
|
tree
2016-09-27
Dav
i
d van der
Spoel
Fixed
s
cript
xplor2gmx
.
pl to work with G
M
XDATA
commit
|
commitdiff
|
tree
2016-09-26
D
a
vid van der Spoel
Fixes issue w
i
th Release build in correlati
o
n
functions
.
commit
|
commitdiff
|
tree
2016-09-20
D
a
vid va
n
de
r
Spoel
M
ade
corr
e
lation function routine use std::vecto
r
commit
|
commitdiff
|
tree
2016-09-05
Davi
d
v
an d
e
r
Spoel
Merge "Mer
g
e branch release-2016"
commit
|
commitdiff
|
tree
2016-08-24
David van der Spoel
Added docume
n
tation for shell
p
otential
s
.
commit
|
commitdiff
|
tree
2016-08-03
David
v
a
n der Spo
e
l
Three new quot
e
s
.
commit
|
commitdiff
|
tree
2016-07-31
David van der S
p
o
e
l
Merge "Merge b
r
anch release-5-1 into release-2016
"
.
.
.
commit
|
commitdiff
|
tree
2016-07-29
David
van der Spoel
Fixes
i
ncorrect charges
in OPLS/
A
A
-L for H
I
SD and HIS
E
commit
|
commitdiff
|
tree
2016-07-08
D
a
vid van der Sp
o
el
Merge "Merge branch
releas
e
-
5
-1
into
r
e
lease-2016"
.
.
.
commit
|
commitdiff
|
tree
2016-07-08
David
v
an der Spoel
Introduce
fatal error for
too few frames in
g
mx dos
.
commit
|
commitdiff
|
tree
2016-06-27
David
v
an der
S
poel
Made gmx dos work again
.
commit
|
commitdiff
|
tree
2016-06-22
D
avid van
der Sp
o
el
Removed spu
r
ious r_ij
i
n fo
r
c
e
for
M
orse potential
.
.
.
commit
|
commitdiff
|
tree
2016-05-08
Da
v
i
d van d
e
r Spoel
Modify lmfit
library to av
o
i
d
clashes wit
h
oth
e
r
versions
.
commit
|
commitdiff
|
tree
2016-03-23
D
avid van der Spoel
Removed sren
e
w tha
t
was makin
g
array
s
mal
l
er incorrectly
.
commit
|
commitdiff
|
tree
2016-03-18
David van der Spoel
F
i
x
e
d division by zero in polarize
.
commit
|
commitdiff
|
tree
2016-01-20
D
a
vid van der
S
p
oel
C
o
uple of new quot
e
s
commit
|
commitdiff
|
tree
2016-01-07
D
a
vid van der
S
po
e
l
M
ade normal modes work w
i
th shells and vsite
s
commit
|
commitdiff
|
tree
2015-11-24
Dav
i
d van der
S
poel
F
ixe
s
newly introduced b
u
g
in make_n
d
x
.
commit
|
commitdiff
|
tree
2015-11-23
David
v
a
n
d
er Spoel
M
o
ved domdec st
r
uc
t
ures
out of co
m
mrec
.
h
.
commit
|
commitdiff
|
tree
2015-11-22
David van der Spoel
Cleanups in lega
c
yheader
/
types/commrec
.
h
commit
|
commitdiff
|
tree
2015-11-21
Dav
i
d
van
d
er Spoel
Merged legacy
h
ead
e
rs/t
y
pes/qmmmrec
.
h into mdlib/q
m
m
m
.
h
commit
|
commitdiff
|
tree
2015-11-21
Davi
d
van der Spoel
Merged genborn
.
h from
legacyheader
s
/types into md
l
ib
.
.
.
commit
|
commitdiff
|
tree
2015-11-20
David v
a
n der Spoel
Mov
e
d lega
c
yhea
d
e
r
s/
t
ypes
/
group
.
h to
mdtypes
.
commit
|
commitdiff
|
tree
2015-11-20
D
avid van
d
er Sp
o
el
Merged legac
y
he
a
der
s
/ty
p
es/ns
.
h
and nblis
t
.
h
to
m
d
types
.
.
.
commit
|
commitdiff
|
tree
2015-11-20
Dav
i
d van
d
er Spoel
C
o
mbine e
n
um
s
.
h
a
nd n
a
mes*
.
commit
|
commitdiff
|
tree
2015-11-20
D
avid
van der S
p
oel
Me
r
ged legacyheaders
/
nrnb
.
h and types/n
r
nb
.
h to gmxlib
.
commit
|
commitdiff
|
tree
2015-11-20
Da
v
id van d
e
r Spoel
Moved
m
dato
m
.
h fr
o
m legacyhead
e
r
/types t
o
mdtype
s
.
commit
|
commitdiff
|
tree
2015-11-20
Davi
d
van der Spo
e
l
Moved legac
y
he
a
ders/types/energy
.
h to mdtypes
.
commit
|
commitdiff
|
tree
2015-11-15
D
avid van
d
er Spo
e
l
Merged legacyh
e
ad
e
rs/types/i
n
putrec
.
h in
t
o
md
t
ypes
.
.
.
commit
|
commitdiff
|
tree
2015-11-15
Dav
i
d van der Spoel
Merged lega
c
yhea
d
e
rs/typ
e
s/stat
e
.
h into mdtypes/state
.
h
commit
|
commitdiff
|
tree
2015-11-13
Davi
d
van der Sp
o
e
l
R
eplaced
a
tom_id
b
y
int
.
commit
|
commitdiff
|
tree
2015-11-13
David van der
S
poe
l
Moved genborn
.
h to mdlib
commit
|
commitdiff
|
tree
2015-11-12
Dav
i
d
van der Spoel
Moved
txtdu
m
p
.
*
to fi
l
eio
.
commit
|
commitdiff
|
tree
2015-11-12
Davi
d
van der Spoel
Mo
v
ed copy
r
ite
.
*
t
o
filei
o
from
g
m
xlib and leg
a
cyheade
r
s
.
commit
|
commitdiff
|
tree
2015-11-11
David va
n
der Spoel
Move
d
inputrec
.
*
f
r
om gmxlib and legacyheader
s
to
m
d
types
.
commit
|
commitdiff
|
tree
2015-11-10
David van d
e
r Spoel
Removed le
g
acyheaders/typedefs
.
h
commit
|
commitdiff
|
tree
2015-11-03
D
avid van der Spo
e
l
Moved df_history utility ro
u
tines
from
t
ypedefs to
.
.
.
commit
|
commitdiff
|
tree
2015-11-01
David van
der Spoel
Rep
l
aced
N
OTSET from typedefs
.
h
by local solu
t
ions
.
commit
|
commitdiff
|
tree
2015-10-23
David
van der Spoel
Remov
e
d
ener
g
yhistory code f
r
o
m typedefs t
o
a separa
t
e
.
.
.
commit
|
commitdiff
|
tree
2015-10-18
David van der Sp
o
e
l
Mov
e
d
pbc/cut-of
f
related utilities from
type
d
efs to
.
.
.
commit
|
commitdiff
|
tree
2015-10-15
David
v
an der
Spoe
l
Freed
m
emory in leg
a
c
y st
a
tistics routines
.
commit
|
commitdiff
|
tree
2015-10-03
David
v
a
n der
S
poel
Removed simple
.
h
commit
|
commitdiff
|
tree
2015-10-02
Dav
i
d
v
an der Spoel
Re
m
ove
d
simple
.
h from nb_kernel_sse4_1_
X
X
commit
|
commitdiff
|
tree
2015-10-02
David
v
an der Spoel
Removed si
m
p
l
e
.
h
from nb_kerne
l
_sse2_XX
commit
|
commitdiff
|
tree
2015-10-02
Davi
d
van d
e
r Spo
e
l
Removed simple
.
h
f
r
o
m nb_kernel_c and nb_kerne
l
_sparc64
_
hp
c
.
.
.
commit
|
commitdiff
|
tree
2015-10-02
Dav
i
d van d
e
r Spoel
Rem
o
ved include si
m
ple
.
h from nb_kernel_avx_128
_
f
m
a_X
X
commit
|
commitdiff
|
tree
2015-10-02
David van
der S
p
o
el
Removed simple
.
h
f
rom nb_kerne
l
_
avx_2
5
6_XX
commit
|
commitdiff
|
tree
2015-10-02
David van der Spoel
Removed output_env_
t
, now
u
sing gmx
_
output_en
v
_t *
.
.
.
commit
|
commitdiff
|
tree
2015-10-01
Da
v
id
van der Spoel
Removed
types/nrnb
.
h
fr
o
m
typede
f
s
.
h
.
commit
|
commitdiff
|
tree
2015-09-30
David van der S
p
o
el
R
e
moved types/nblist
.
h and types/n
s
grid
.
h from typedefs
.
h
commit
|
commitdiff
|
tree
2015-09-30
David van der Spoel
R
e
moved types/mdatom
.
h from typed
e
fs
.
h
commit
|
commitdiff
|
tree
2015-09-29
David v
a
n der
Sp
o
e
l
R
e
move
d
types
/
inputrec
.
h fr
o
m
typedefs
.
h
a
nd releted
.
.
.
commit
|
commitdiff
|
tree
2015-09-29
David van der
S
poel
F
i
xes bug in
th
e
com
p
ut
a
tion of Coefficient of Thermal
.
.
.
commit
|
commitdiff
|
tree
2015-09-27
Davi
d
van
d
e
r Spoel
R
e
mo
v
ed types/force
r
ec
.
h from ty
p
ede
f
s
.
h
commit
|
commitdiff
|
tree
2015-09-25
Davi
d
van der Spoel
Removed include of types/if
u
nc
.
h from typedefs
.
h
commit
|
commitdiff
|
tree
2015-09-22
David van der Spoel
Removed four incl
u
des from lega
c
yheaders/typ
e
defs
.
h
commit
|
commitdiff
|
tree
2015-09-22
David
v
an
d
er S
p
oel
Removed legacyhea
d
e
rs/types
/
commrec_fwd
.
h f
r
om typedef
.
h
commit
|
commitdiff
|
tree
2015-09-10
David van der Spoel
Moved co
n
tent
f
r
o
m mdrun
.
h to separate
he
a
ders
.
commit
|
commitdiff
|
tree
2015-09-10
David van der S
p
o
el
R
e
m
ov
e
d <s
y
s/types
.
h
> and
"
t
ypes/constr
.
h"
f
rom t
y
pedefs
commit
|
commitdiff
|
tree
2015-09-09
David van der
S
p
oel
Re
m
oved
f
ileio/trx
.
h
f
ro
m
typede
f
s
.
h
commit
|
commitdiff
|
tree
2015-09-08
D
av
i
d
v
an der
Spoel
Moved functions opera
t
in
g
o
n
forcerec to separate header
.
commit
|
commitdiff
|
tree
2015-08-28
D
avid van
der Spoel
Added energy (edr) file type to Options headers
.
commit
|
commitdiff
|
tree
2015-08-28
David van der S
p
oel
Adde
d
additional constructor to St
r
ingStream class
.
.
.
commit
|
commitdiff
|
tree
2015-08-03
Davi
d
v
an der
S
poel
M
a
de output fro
m
dumping neightborl
i
s
t
s
e
a
s
i
er to read
.
commit
|
commitdiff
|
tree
2015-07-31
Da
v
id van der Spoel
Change
initial parameters for
t
esting expfit
.
commit
|
commitdiff
|
tree
2015-07-29
David van der
Spo
e
l
Code fo
r
checking xvg files in testutils
.
commit
|
commitdiff
|
tree
2015-04-17
D
avid van der
Spoel
U
p
dated exponential f
i
tt
i
ng to make it r
o
b
u
s
t
.
commit
|
commitdiff
|
tree
2015-04-09
Da
v
i
d van
d
e
r
Sp
o
e
l
Cl
a
rified commen
t
s
for time-dependent electric fields
.
commit
|
commitdiff
|
tree
2015-04-08
D
a
vid
van der Sp
o
el
F
ixed incorrect output of gb_algor
i
th as sa_algorithm
.
commit
|
commitdiff
|
tree
2015-03-02
Dav
i
d van
d
er Spoe
l
Up
d
ated
d
ocumen
t
atio
n
for electr
i
c fi
e
ld
s
.
commit
|
commitdiff
|
tree
2014-12-13
David van der Spoel
Four new quotes fr
o
m around
the
wor
l
d
.
commit
|
commitdiff
|
tree
2014-11-28
D
a
v
i
d
van der Sp
o
el
Fixes r
e
cen
t
ly
i
n
troduced bug in gmx analyze
.
commit
|
commitdiff
|
tree
2014-11-24
David v
a
n der Spoel
Added warnings for
e
wald-geometry and surfa
c
e-epsil
o
n
commit
|
commitdiff
|
tree
2014-10-28
D
a
vid
van
d
er Spoel
Ev
e
n
more refreshing quotes
.
commit
|
commitdiff
|
tree
2014-10-14
D
a
v
i
d
van der Spoel
Re
o
rganizin
g
a
nalysis of c
o
rrelation functions
.
commit
|
commitdiff
|
tree
2014-09-23
Davi
d
van der Spoel
Fix
e
s poten
t
ia
l
bug
i
n neig
h
bors
e
archin
g
.
commit
|
commitdiff
|
tree
2014-09-17
David
v
an
d
er Spoel
Merge r
e
lease-
5
-
0
in
t
o master
commit
|
commitdiff
|
tree
2014-09-10
D
a
v
id van der Spoel
Remove
.
tpa,
.
t
pb,
.
tpx,
.
trj files
.
Part
o
f #150
0
.
commit
|
commitdiff
|
tree
2014-08-30
David van der Spoel
Fixes issue with vsiten and verlet buffers
.
commit
|
commitdiff
|
tree
2014-07-05
D
a
vid van der Spoel
Fixe
d
i
nco
n
sistency in blocka han
d
ling
.
commit
|
commitdiff
|
tree
2014-06-29
David va
n
der Spoel
Fix
e
s #153
2
, SEG
V
in g_curr
e
nt
.
commit
|
commitdiff
|
tree
2014-06-25
David van der
Spoel
Ad
d
ed check
f
or
d
o
m
a
i
n
d
e
c
omp
o
sition and sh
e
lls
.
commit
|
commitdiff
|
tree
2014-06-24
David v
a
n der Spoel
Added check in
g
r
ompp for shells
and inputrec issues
.
commit
|
commitdiff
|
tree
2014-06-22
D
avid
v
an der Spoel
Imple
m
ented fatal erro
r
for n
s
tcal
c
energy!=1 with sh
e
lls
.
commit
|
commitdiff
|
tree
2014-06-13
Dav
i
d van der
Spoel
F
ix memory-
u
sage
e
rror in g_chi
commit
|
commitdiff
|
tree
2014-06-11
D
avid
v
an der Spoel
Fixes bug
where -e and
-
dt
fla
g
s
d
id
not work anymor
e
.
commit
|
commitdiff
|
tree
2014-06-07
Davi
d
v
a
n d
e
r Spoel
M
erge "Merge re
l
ease-5
-
0 into m
a
ster"
commit
|
commitdiff
|
tree
2014-06-07
David van der S
p
oel
Merge release-5-0 into maste
r
commit
|
commitdiff
|
tree
2014-06-02
D
avid van der S
p
o
e
l
Fixed
w
rong
j
o
urnal ref
e
re
n
ce in manua
l
commit
|
commitdiff
|
tree
next