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
Added the bundled clFFT into OpenCL builds
2018-03-21
Da
v
id
v
a
n der Spoel
Renamed entropy
.
*
t
o
thermoche
m
istry
.
*
commit
|
commitdiff
|
tree
2018-03-16
D
a
vid
v
an der Sp
o
e
l
Spli
t
off entropy
c
alcul
a
tion t
o
separate file
.
commit
|
commitdiff
|
tree
2017-12-28
David van der Spoel
Fixes and
u
pdates
for
x
plor2gml
.
pl and atom_nom
.
tbl
commit
|
commitdiff
|
tree
2017-11-06
Dav
i
d
v
an der Spoel
Fixed check for
w
ater in gen_vsite
.
cpp
commit
|
commitdiff
|
tree
2017-11-02
David
van der Sp
o
el
New mdp input fo
r
electri
c
fie
l
ds
.
commit
|
commitdiff
|
tree
2017-10-30
D
a
vid van der Spo
e
l
Fixed mdp output from
e
l
e
ctri
c
fiel
d
c
ode
.
commit
|
commitdiff
|
tree
2017-10-30
Da
v
id
v
an der Spoel
Adde
d
optio
n
-water tips3p to pdb2gmx
.
commit
|
commitdiff
|
tree
2017-10-23
David van
d
er Spoel
Split
o
ff the NM
R
related a
n
al
y
ses fro
m
g
m
x e
n
ergy
.
commit
|
commitdiff
|
tree
2017-10-17
Dav
i
d
v
an
der Spoel
Fixed missing entries in nrnb a
r
r
a
ys
.
commit
|
commitdiff
|
tree
2017-08-15
D
a
vid van d
e
r Spoel
Worked around
m
issin
g
OpenMP implem
e
ntat
i
on in
o
rires
.
commit
|
commitdiff
|
tree
2017-08-03
David van
d
er Sp
o
el
Fixed bug in gmx disres ind
e
xing arrays
.
commit
|
commitdiff
|
tree
2017-08-02
D
a
vid van der Spoel
Wor
k
ed ar
o
und m
i
ssin
g
OpenMP implementat
i
on i
n
orires
.
commit
|
commitdiff
|
tree
2017-07-28
Da
v
i
d
van der S
p
oe
l
A
dded unit-test for
o
rientation restraints
o
utput
.
commit
|
commitdiff
|
tree
2017-07-19
D
avid van der Spoel
Rem
o
v
e
d unnecessary static decl
a
ratio
n
s for c
o
mmand
.
.
.
commit
|
commitdiff
|
tree
2017-07-19
David van de
r
S
p
oel
F
i
xed
t
e
st-order dependency in
g
mxpreprocess tests
.
commit
|
commitdiff
|
tree
2017-07-19
David v
a
n der Spoel
Fix non-reproducab
i
lity
of clus
t
size
test
s
.
commit
|
commitdiff
|
tree
2017-05-01
Davi
d
v
an der Sp
o
e
l
Xpm t
e
s
t for gmx c
l
us
t
size
commit
|
commitdiff
|
tree
2017-03-12
David van d
e
r Spoel
A
d
ded test
s
f
o
r gmx clust
s
iz
e
.
commit
|
commitdiff
|
tree
2017-03-04
David van der S
p
oel
Removes rogue printin
g
to
x
vg file in gmx mindist
commit
|
commitdiff
|
tree
2017-02-27
David van der Spo
e
l
F
ixes bug in gmx solvate
with
-shell tha
t
yi
e
l
ded
0
.
.
.
commit
|
commitdiff
|
tree
2017-02-03
David v
a
n
der Sp
o
el
Fixes SEGV
i
n
g
mx ord
e
r
.
commit
|
commitdiff
|
tree
2017-02-02
David va
n
der Sp
o
e
l
Only p
r
int all dan
g
ling atoms with
g
rompp
-
v
commit
|
commitdiff
|
tree
2017-01-23
David van de
r
Spoel
A
dded refe
r
e
n
ce for dihedral f
u
nction in OP
L
S
.
commit
|
commitdiff
|
tree
2016-12-07
David van der Spoel
Couple
of new quo
t
es
commit
|
commitdiff
|
tree
2016-11-18
D
avid va
n
der
Spoel
Add
e
d first t
e
s
ts of bond
e
d
force functions
.
commit
|
commitdiff
|
tree
2016-10-14
D
a
vid van der
Spoel
Fixes some memory leaks
as
s
ocia
t
ed wi
t
h testing a
p
p
lied
.
.
.
commit
|
commitdiff
|
tree
2016-10-07
Dav
i
d van der Spoel
Modulari
z
e electric field handling
commit
|
commitdiff
|
tree
2016-09-27
David van der S
p
oel
Fi
x
ed script xpl
o
r2gmx
.
pl t
o
work with
G
M
X
DATA
commit
|
commitdiff
|
tree
2016-09-26
Davi
d
van der Spoel
Fixes iss
u
e with Rele
a
se build
i
n
correlation fun
c
tions
.
commit
|
commitdiff
|
tree
2016-09-20
D
avi
d
van der Spoe
l
Made correlation funct
i
on rout
i
ne use st
d
::vector
commit
|
commitdiff
|
tree
2016-09-05
David van der Spoel
Merge "Me
r
ge branch re
l
ease-2
0
16"
commit
|
commitdiff
|
tree
2016-08-24
David v
a
n der Spoel
Added documentation for
shell potentials
.
commit
|
commitdiff
|
tree
2016-08-03
David
v
an
d
er Spoel
T
h
ree n
e
w quot
e
s
.
commit
|
commitdiff
|
tree
2016-07-31
D
a
vid v
a
n der Spoel
Merge
"
Merge br
a
nch release
-
5-1 into re
l
eas
e
-2016
"
.
.
.
commit
|
commitdiff
|
tree
2016-07-29
David van der Spoel
Fixes i
n
correct charg
e
s in OPLS/AA-L for H
I
S
D
and H
I
S
E
commit
|
commitdiff
|
tree
2016-07-08
David
v
an der Spoe
l
M
e
r
g
e "M
e
rge br
a
nch re
l
ease-5-1 into release-2016
"
.
.
.
commit
|
commitdiff
|
tree
2016-07-08
David
van der S
p
oel
I
n
tr
o
duce
f
atal error for too few frames in g
m
x dos
.
commit
|
commitdiff
|
tree
2016-06-27
David van de
r
S
poel
M
ade gmx do
s
work again
.
commit
|
commitdiff
|
tree
2016-06-22
David
van der Sp
o
el
Rem
o
ved
s
purious r_ij
in force for M
o
rse
p
ot
e
ntial
.
.
.
commit
|
commitdiff
|
tree
2016-05-08
D
avid van der Spo
e
l
Modify lmfit lib
r
ary to
a
void clashes with other versions
.
commit
|
commitdiff
|
tree
2016-03-23
Da
v
id v
a
n
de
r
Spo
e
l
Removed sren
e
w
t
hat was making array smaller incorr
e
c
tly
.
commit
|
commitdiff
|
tree
2016-03-18
David van der Sp
o
el
Fixed div
i
sion
by z
e
r
o in pol
a
rize
.
commit
|
commitdiff
|
tree
2016-01-20
David v
a
n
d
er Sp
o
e
l
Couple o
f
n
e
w quotes
commit
|
commitdiff
|
tree
2016-01-07
Da
v
id van
d
er Spoel
Made normal modes work with shells
and vsi
t
es
commit
|
commitdiff
|
tree
2015-11-24
David van der Spoel
F
i
xes ne
w
ly introduced bug
in mak
e
_nd
x
.
commit
|
commitdiff
|
tree
2015-11-23
D
a
vid v
a
n d
e
r S
p
oel
M
o
ve
d
do
m
dec structures
out
o
f commrec
.
h
.
commit
|
commitdiff
|
tree
2015-11-22
Dav
i
d
van der
Spoel
Cl
e
a
n
u
ps in legacyheader/t
y
pes/commrec
.
h
commit
|
commitdiff
|
tree
2015-11-21
David van der Spoel
Merged legacyheaders/types/qmmmrec
.
h int
o
mdlib/qmm
m
.
h
commit
|
commitdiff
|
tree
2015-11-21
David van der Spoel
Merged ge
n
born
.
h f
r
om le
g
acy
h
eaders/type
s
into md
l
ib
.
.
.
commit
|
commitdiff
|
tree
2015-11-20
David va
n
der Spoel
Move
d
lega
c
yheaders/t
y
p
e
s/group
.
h
to
mdtypes
.
commit
|
commitdiff
|
tree
2015-11-20
D
a
vid van der
S
poel
Me
r
g
ed
le
g
a
c
y
hea
d
ers/types/ns
.
h and nblist
.
h to mdtyp
e
s
.
.
.
commit
|
commitdiff
|
tree
2015-11-20
David van der Spoel
Combine enums
.
h an
d
na
m
es*
.
commit
|
commitdiff
|
tree
2015-11-20
David van der Spoel
M
erged lega
c
yheaders/
n
r
n
b
.
h and type
s
/nrnb
.
h
to
gmxlib
.
commit
|
commitdiff
|
tree
2015-11-20
David van
der Spoel
Moved mdatom
.
h from le
g
acyheader/types to
m
dt
y
pes
.
commit
|
commitdiff
|
tree
2015-11-20
D
a
vid van der Spoel
Moved legacyheaders/type
s
/energy
.
h t
o
mdt
y
pes
.
commit
|
commitdiff
|
tree
2015-11-15
D
av
i
d va
n
der Spoel
Merged
l
egacyh
e
a
d
e
r
s/t
y
pes/inputr
e
c
.
h
i
nto mdtyp
e
s
.
.
.
commit
|
commitdiff
|
tree
2015-11-15
David van d
e
r Spoel
Merged legacyheade
r
s
/
t
y
pes/stat
e
.
h into mdtypes/sta
t
e
.
h
commit
|
commitdiff
|
tree
2015-11-13
D
a
vid van der Sp
o
el
Replaced a
t
om_id
b
y i
n
t
.
commit
|
commitdiff
|
tree
2015-11-13
David van d
e
r Spoel
Moved genborn
.
h to mdlib
commit
|
commitdiff
|
tree
2015-11-12
David van
der
Spo
e
l
Moved tx
t
dump
.
* to filei
o
.
commit
|
commitdiff
|
tree
2015-11-12
David
v
an d
e
r
Spoel
Moved copyrite
.
* to fileio from gmxl
i
b and leg
a
cyheaders
.
commit
|
commitdiff
|
tree
2015-11-11
Da
v
i
d van der Spoel
Moved input
r
e
c
.
*
from g
m
xlib and l
e
gac
y
headers to mdtypes
.
commit
|
commitdiff
|
tree
2015-11-10
David va
n
der
Spoel
Removed
l
egacyheaders/typedefs
.
h
commit
|
commitdiff
|
tree
2015-11-03
Davi
d
van der Spoel
Moved df_history u
t
i
l
i
ty routines from typedefs to
.
.
.
commit
|
commitdiff
|
tree
2015-11-01
David van d
e
r Spoe
l
Repla
c
ed NO
T
SET
from typedefs
.
h by local solutions
.
commit
|
commitdiff
|
tree
2015-10-23
Davi
d
va
n
der Spoel
R
e
m
o
ved energ
y
history c
o
de
f
rom ty
p
ed
e
fs
to a separate
.
.
.
commit
|
commitdiff
|
tree
2015-10-18
David
van
der
Spoe
l
Moved pbc/
c
ut-off rel
a
t
ed
utilities
f
rom
typedefs to
.
.
.
commit
|
commitdiff
|
tree
2015-10-15
David va
n
de
r
Spoel
Freed memory
i
n le
g
acy statistics
r
outi
n
es
.
commit
|
commitdiff
|
tree
2015-10-03
D
a
vid van der Spoe
l
Re
m
oved simple
.
h
commit
|
commitdiff
|
tree
2015-10-02
David v
a
n de
r
S
p
oe
l
Removed simpl
e
.
h from nb_kern
e
l_sse4_1_XX
commit
|
commitdiff
|
tree
2015-10-02
David van der Sp
o
el
Removed
s
imple
.
h f
r
o
m
nb_
k
ernel_s
s
e2_X
X
commit
|
commitdiff
|
tree
2015-10-02
Da
v
id van der Spo
e
l
Removed simple
.
h from nb_kernel_c and nb_kernel_sparc64
_
hpc
.
.
.
commit
|
commitdiff
|
tree
2015-10-02
David van der Spoel
Removed incl
u
de simpl
e
.
h
from nb_kernel
_
avx_128_fma_XX
commit
|
commitdiff
|
tree
2015-10-02
David
v
an der Spoel
Removed simple
.
h from
n
b
_
kernel_avx
_
256_XX
commit
|
commitdiff
|
tree
2015-10-02
D
avid van der S
p
oel
Removed ou
t
put_env
_
t,
n
ow using gmx_out
p
ut_env
_
t *
.
.
.
commit
|
commitdiff
|
tree
2015-10-01
David
van
d
er Spoe
l
R
e
moved types/nr
n
b
.
h from
t
y
pedefs
.
h
.
commit
|
commitdiff
|
tree
2015-09-30
Dav
i
d van de
r
S
poel
Remove
d
types/nbl
i
st
.
h and types/
n
sgrid
.
h from typ
e
de
f
s
.
h
commit
|
commitdiff
|
tree
2015-09-30
Dav
i
d
van de
r
Spoel
Remov
e
d types/mdatom
.
h fro
m
typedefs
.
h
commit
|
commitdiff
|
tree
2015-09-29
Dav
i
d
v
an der S
p
oel
Removed types/inputrec
.
h f
r
om type
d
efs
.
h and releted
.
.
.
commit
|
commitdiff
|
tree
2015-09-29
David van der S
p
oel
Fixes bug in the
computation of Coefficient of Therm
a
l
.
.
.
commit
|
commitdiff
|
tree
2015-09-27
David van der
S
p
oel
Rem
o
ved t
y
pe
s
/
f
o
rcerec
.
h from typedefs
.
h
commit
|
commitdiff
|
tree
2015-09-25
David van
d
er
S
poel
Removed
i
nclude of types/
i
f
unc
.
h from
t
yped
e
f
s
.
h
commit
|
commitdiff
|
tree
2015-09-22
David
v
an de
r
Spoel
Rem
o
ved four
i
ncludes fr
o
m le
g
acyheaders/typede
f
s
.
h
commit
|
commitdiff
|
tree
2015-09-22
Da
v
id
va
n
der Spoel
R
e
m
o
ved le
g
a
c
yhea
d
er
s
/types/commrec_fwd
.
h from
t
y
pedef
.
h
commit
|
commitdiff
|
tree
2015-09-10
Da
v
id
van der Sp
o
el
Moved con
t
ent from mdru
n
.
h to
s
ep
a
rate head
e
rs
.
commit
|
commitdiff
|
tree
2015-09-10
David van der Sp
o
el
Remove
d
<sys/types
.
h> and "types/constr
.
h" from type
d
efs
commit
|
commitdiff
|
tree
2015-09-09
D
a
v
id van der Spoel
Removed fileio/t
r
x
.
h from typ
e
d
e
fs
.
h
commit
|
commitdiff
|
tree
2015-09-08
David van der Sp
o
el
Moved
f
unctions
o
perating o
n
fo
r
c
erec
to separat
e
header
.
commit
|
commitdiff
|
tree
2015-08-28
David van
der Spoel
Added energy
(
edr
)
file
t
y
p
e to
O
ption
s
headers
.
commit
|
commitdiff
|
tree
2015-08-28
David van der Spoel
Add
e
d additiona
l
constr
u
ctor to
S
tringS
t
ream cl
a
s
s
.
.
.
commit
|
commitdiff
|
tree
2015-08-03
David va
n
der Spoel
M
a
de o
u
t
p
ut from dumpin
g
nei
g
htborlists ea
s
ier to read
.
commit
|
commitdiff
|
tree
2015-07-31
David van d
e
r
Spoel
Change
initial
p
arameters for
testing expfit
.
commit
|
commitdiff
|
tree
2015-07-29
Da
v
id van der Spoel
Cod
e
for check
i
ng xvg
f
i
l
es in testu
t
ils
.
commit
|
commitdiff
|
tree
2015-04-17
D
a
vid
v
an der Spoel
Updated e
x
ponential fitting to
m
ake it rob
u
st
.
commit
|
commitdiff
|
tree
2015-04-09
David van der
S
p
o
e
l
Clari
f
ied co
m
ments for t
i
m
e-dependent electric fields
.
commit
|
commitdiff
|
tree
2015-04-08
David van de
r
Spoel
Fixed incorrect output of gb
_
algorith as
s
a_algorithm
.
commit
|
commitdiff
|
tree
2015-03-02
David v
a
n der
Spoel
Up
d
ate
d
docum
e
ntation for
el
e
c
tric fields
.
commit
|
commitdiff
|
tree
2014-12-13
Davi
d
van der
S
poel
Four new q
u
otes from around
the world
.
commit
|
commitdiff
|
tree
2014-11-28
David van der Spoel
Fixes
r
ece
n
t
ly intr
o
d
uced bug
in gmx analyze
.
commit
|
commitdiff
|
tree
2014-11-24
D
avid van der Spoel
Added wa
r
ni
n
gs for ewald-geo
m
etry and surface-epsilon
commit
|
commitdiff
|
tree
next