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
Tests of restrained listed potentials.
2019-02-16
David
van
der Spoel
Tests of restrained listed potent
i
als
.
commit
|
commitdiff
|
tree
2019-02-11
Da
v
id van
der Spo
e
l
Remove buggy debu
g
output
.
commit
|
commitdiff
|
tree
2019-02-11
David van
d
e
r S
p
oel
T
es
t
s
f
or polarization functions
.
commit
|
commitdiff
|
tree
2019-02-08
David van der S
p
oel
F
u
r
th
e
r increa
s
e of
t
olerance for angles
.
commit
|
commitdiff
|
tree
2019-02-08
David van d
e
r Spoel
Increased t
o
lerance for
a
ngl
e
functio
n
s
.
commit
|
commitdiff
|
tree
2019-02-08
D
avid van der
S
poel
Inc
r
ease tolera
n
ce in
A
n
g
le test
.
commit
|
commitdiff
|
tree
2019-02-08
David van der
Spoe
l
Tests
f
or listed force potentials
.
commit
|
commitdiff
|
tree
2019-01-26
David van
de
r
Spoel
Fixed some typos in
comments
.
commit
|
commitdiff
|
tree
2019-01-17
Dav
i
d van der S
p
oel
Allow multiple coordinat
e
sets in list
e
d
_
f
o
rc
e
s test
.
commit
|
commitdiff
|
tree
2019-01-17
David
v
an der Spoel
Mo
v
e
d one regressiontest to core gro
m
acs
.
commit
|
commitdiff
|
tree
2019-01-14
Dav
i
d
van der Sp
o
el
MSD tests for t
h
e -
m
ol option
.
commit
|
commitdiff
|
tree
2019-01-11
David van der S
p
oel
Ad
d
ed low-level t
e
sts
f
o
r
i
mproper dihedrals
.
commit
|
commitdiff
|
tree
2018-12-31
D
avid van der Spoel
Moved ge
n
eric simulat
i
ondat
a
base code to testutils
.
commit
|
commitdiff
|
tree
2018-12-30
Davi
d
van der
S
po
e
l
Moved input files for tests to sim
u
lation databas
e
.
commit
|
commitdiff
|
tree
2018-12-30
David v
a
n der Spoe
l
I
m
ple
m
ented native normal mode
a
na
l
ysis tests
.
commit
|
commitdiff
|
tree
2018-12-22
David van der Spoel
Re
v
ert
"Rem
o
ved t_topolo
g
y
from gmx msd"
commit
|
commitdiff
|
tree
2018-12-20
D
a
v
i
d
van der Spoel
Removed
t
_topology from gmx msd
commit
|
commitdiff
|
tree
2018-12-05
David van der Spoel
Ad
d
ed new testing code f
o
r normal
m
o
de analysis
.
commit
|
commitdiff
|
tree
2018-12-04
Da
v
id van der Spoe
l
S
m
all
update to mdrun tests
.
commit
|
commitdiff
|
tree
2018-12-04
D
a
vid van
d
er Sp
o
el
Rem
o
ved gmx morph
commit
|
commitdiff
|
tree
2018-12-04
David van der Spoel
Remove
d
gmx dyndom
commit
|
commitdiff
|
tree
2018-12-04
David van
d
e
r
S
poel
Rem
o
ved gmx anadock
commit
|
commitdiff
|
tree
2018-11-21
David
van
der
Spoel
Merge branch 'release-201
9
'
commit
|
commitdiff
|
tree
2018-11-18
Dav
i
d van d
e
r
S
poel
Added citatio
n
for new analysi
s
functionality
.
commit
|
commitdiff
|
tree
2018-11-11
David van der
S
p
o
e
l
Fix entropy calc
u
lation
i
n gmx anaeig
commit
|
commitdiff
|
tree
2018-11-09
David van der Sp
o
e
l
Chan
g
e get_atom_i
n
d
e
x
t
o all
o
w multiple molecules
.
commit
|
commitdiff
|
tree
2018-10-11
David va
n
der S
p
oel
Reinstated quasiharmonic entropy
c
alculation
i
n g
m
x
.
.
.
commit
|
commitdiff
|
tree
2018-09-11
David van der Spoel
Adde
d
option
t
o gmx nmeig to
p
rint ZPE
.
commit
|
commitdiff
|
tree
2018-06-12
Da
v
id
v
a
n
d
er Spoel
L
et gmx nmeig
p
rint
thermochemistry
.
commit
|
commitdiff
|
tree
2018-03-21
David va
n
d
e
r S
p
oel
R
e
named entropy
.
* to t
h
ermoch
e
m
is
t
ry
.
*
commit
|
commitdiff
|
tree
2018-03-16
David van der S
p
oel
Split off entropy c
a
lcu
l
at
i
on
t
o separa
t
e file
.
commit
|
commitdiff
|
tree
2017-12-28
D
a
vid van
d
er Spoel
Fixes and updates for xplor2
g
ml
.
pl and atom_no
m
.
tbl
commit
|
commitdiff
|
tree
2017-11-06
David van der Spoel
Fixed c
h
eck for water in gen_vsite
.
c
pp
commit
|
commitdiff
|
tree
2017-11-02
David va
n
der Sp
o
el
New m
d
p i
n
put for electric f
i
elds
.
commit
|
commitdiff
|
tree
2017-10-30
D
a
vid
v
a
n
d
e
r Spoel
Fixed mdp o
u
tput from electr
i
c field code
.
commit
|
commitdiff
|
tree
2017-10-30
D
avid van d
e
r Spoel
Added opt
i
o
n -water tips
3
p to pdb2
g
m
x
.
commit
|
commitdiff
|
tree
2017-10-23
Davi
d
van
der Spoel
S
plit o
f
f the
N
MR relate
d
analyses from gmx energy
.
commit
|
commitdiff
|
tree
2017-10-17
David van de
r
Spoel
Fixed m
i
ssing entries in n
r
nb a
r
rays
.
commit
|
commitdiff
|
tree
2017-08-15
David
van d
e
r
Spoel
W
orked
around missing OpenMP impl
e
me
n
tation in
o
rires
.
commit
|
commitdiff
|
tree
2017-08-03
Davi
d
van der S
p
oel
Fix
e
d bug in gmx disre
s
indexin
g
a
rrays
.
commit
|
commitdiff
|
tree
2017-08-02
David van der Spoel
Worked around missing OpenMP impleme
n
tation in o
r
ire
s
.
commit
|
commitdiff
|
tree
2017-07-28
David van der
S
poel
A
dded unit-test for or
i
ent
a
tion
r
estraints output
.
commit
|
commitdiff
|
tree
2017-07-19
David
v
an
de
r
S
p
oel
Remov
e
d
u
nnecessary
s
tatic
declar
a
tions fo
r
c
o
mman
d
.
.
.
commit
|
commitdiff
|
tree
2017-07-19
Davi
d
van d
e
r Spoel
Fixed
te
s
t-order dep
e
ndency in gmx
p
reprocess test
s
.
commit
|
commitdiff
|
tree
2017-07-19
David van der Spoel
Fix non-reproducabi
l
ity of clusts
i
ze tests
.
commit
|
commitdiff
|
tree
2017-05-01
D
a
vi
d
van der
S
po
e
l
Xpm test fo
r
gmx c
l
ustsize
commit
|
commitdiff
|
tree
2017-03-12
David van der Spoel
Added tests for gmx clustsize
.
commit
|
commitdiff
|
tree
2017-03-04
David
v
a
n der Spoel
Removes rogue print
i
ng to x
v
g file in gmx mindist
commit
|
commitdiff
|
tree
2017-02-27
D
a
vid van der Sp
o
el
Fi
x
e
s
b
ug
i
n gmx
so
l
vate with -shell
th
a
t
yiel
d
ed 0
.
.
.
commit
|
commitdiff
|
tree
2017-02-03
Davi
d
van der
Spoel
Fix
e
s SEGV in gm
x
o
r
d
er
.
commit
|
commitdiff
|
tree
2017-02-02
D
a
vi
d
van der Sp
o
el
Onl
y
print all dan
g
ling ato
m
s
w
i
t
h
g
r
ompp -v
commit
|
commitdiff
|
tree
2017-01-23
David van der Spoel
Added reference for dihedral
f
uncti
o
n
i
n OPLS
.
commit
|
commitdiff
|
tree
2016-12-07
D
avid van
der Spoel
Couple
of new qu
o
tes
commit
|
commitdiff
|
tree
2016-11-18
Davi
d
van der Spo
e
l
Added fi
r
st tests of
b
onded
fo
r
ce func
t
ions
.
commit
|
commitdiff
|
tree
2016-10-14
Da
v
id van
der S
p
o
e
l
Fixes some memory leaks
a
ssociated
w
ith testing app
l
ied
.
.
.
commit
|
commitdiff
|
tree
2016-10-07
David
v
a
n d
e
r Spoel
Modularize el
e
ctri
c
field handl
i
ng
commit
|
commitdiff
|
tree
2016-09-27
David
van der Spoel
Fixed
scri
p
t xplor2gmx
.
pl to
w
ork
w
i
t
h
G
M
XDATA
commit
|
commitdiff
|
tree
2016-09-26
David van der
S
poe
l
Fix
e
s i
s
sue with Release build
in correlati
o
n f
u
n
c
tions
.
commit
|
commitdiff
|
tree
2016-09-20
David
van der Spoel
M
a
de correlation functi
o
n ro
u
tine
u
s
e
std::ve
c
tor
commit
|
commitdiff
|
tree
2016-08-24
David van der S
p
o
el
Added documentation for s
h
el
l
po
t
entia
l
s
.
commit
|
commitdiff
|
tree
2016-08-03
David v
a
n
de
r
Spoel
Three new quotes
.
commit
|
commitdiff
|
tree
2016-07-29
D
avid van
der Spo
e
l
Fixes inco
r
rect
charges in OPLS
/
AA-L for HISD and HIS
E
commit
|
commitdiff
|
tree
2016-07-08
David v
a
n der Spoel
Introduce fa
t
al error for t
o
o few
f
rames in gmx dos
.
commit
|
commitdiff
|
tree
2016-06-27
David van de
r
Spoel
Made gmx
dos work again
.
commit
|
commitdiff
|
tree
2016-06-22
D
avi
d
van der Spoel
Removed
spuriou
s
r_ij i
n
f
o
rce f
o
r Morse p
o
tential
.
.
.
commit
|
commitdiff
|
tree
2016-05-08
Da
v
id van der Spoel
Modif
y
l
m
fi
t
library to avoid clashes wit
h
ot
h
er ver
s
i
o
ns
.
commit
|
commitdiff
|
tree
2016-03-23
D
avid van
d
er Spoel
Removed srene
w
that
w
as making a
r
ray smaller i
n
correctly
.
commit
|
commitdiff
|
tree
2016-03-18
David van d
e
r Spoel
Fixed d
i
v
i
sion by
z
e
ro in polarize
.
commit
|
commitdiff
|
tree
2016-01-20
David van der Spoel
Couple
of
n
e
w quotes
commit
|
commitdiff
|
tree
2016-01-07
David van d
e
r
S
p
oel
Made normal mod
e
s work with shells
a
nd vsites
commit
|
commitdiff
|
tree
2015-11-24
David van der Spoel
Fixes ne
w
l
y
introduced bug i
n
mak
e
_ndx
.
commit
|
commitdiff
|
tree
2015-11-23
David v
a
n der
Spoel
Mo
v
ed do
m
dec structures
o
ut of c
o
mmrec
.
h
.
commit
|
commitdiff
|
tree
2015-11-22
David van
d
er
Spoel
Cleanups in le
g
acyheade
r
/types/commrec
.
h
commit
|
commitdiff
|
tree
2015-11-21
David van der Spoel
Merge
d
legacyhead
e
rs/typ
e
s/qmmmrec
.
h into
mdlib/qmmm
.
h
commit
|
commitdiff
|
tree
2015-11-21
David van d
e
r S
p
o
e
l
Merg
e
d genborn
.
h f
r
om
l
e
g
a
cyheaders/types i
n
to mdlib
.
.
.
commit
|
commitdiff
|
tree
2015-11-20
Dav
i
d van der
Spoel
Mov
e
d l
e
gacy
h
eade
r
s/t
y
pes/group
.
h to m
d
types
.
commit
|
commitdiff
|
tree
2015-11-20
David van
d
e
r Spoel
M
e
rged legacyhe
a
ders
/
types/ns
.
h
a
n
d nblist
.
h
t
o
md
t
yp
e
s
.
.
.
commit
|
commitdiff
|
tree
2015-11-20
David va
n
d
e
r
S
poel
C
ombine enu
m
s
.
h and names*
.
commit
|
commitdiff
|
tree
2015-11-20
David van der Spoe
l
Merged
l
eg
a
cyheaders/nrnb
.
h and types/nr
n
b
.
h to gmxl
i
b
.
commit
|
commitdiff
|
tree
2015-11-20
David va
n
der Spoel
M
o
ved
m
datom
.
h from legacy
h
eader/typ
e
s t
o
mdtypes
.
commit
|
commitdiff
|
tree
2015-11-20
Da
v
id van
d
er Spoel
Move
d
legacyhead
e
rs/t
y
pes/
e
nergy
.
h
to
mdtypes
.
commit
|
commitdiff
|
tree
2015-11-15
David
v
a
n der Spoel
Merged legacyh
e
a
ders/types/input
r
ec
.
h in
t
o mdtype
s
.
.
.
commit
|
commitdiff
|
tree
2015-11-15
D
a
vid
van der Spoel
Mer
g
ed
l
egacyheader
s
/typ
e
s/s
t
ate
.
h
i
n
to mdty
p
es/state
.
h
commit
|
commitdiff
|
tree
2015-11-13
D
a
vid van der S
p
oel
R
e
p
laced atom_id by int
.
commit
|
commitdiff
|
tree
2015-11-13
Dav
i
d van de
r
Spoel
M
o
ved genborn
.
h to md
l
i
b
commit
|
commitdiff
|
tree
2015-11-12
David
va
n
der Sp
o
el
M
o
ved txtdum
p
.
* to fi
l
eio
.
commit
|
commitdiff
|
tree
2015-11-12
D
avid van de
r
Spoel
M
ove
d
copyrite
.
*
to
f
ile
i
o from gmxlib and leg
a
cyheaders
.
commit
|
commitdiff
|
tree
2015-11-11
Da
v
id
v
a
n der Sp
o
el
M
o
ve
d
inputrec
.
* from gmxlib a
n
d legacyh
e
aders to mdt
y
p
es
.
commit
|
commitdiff
|
tree
2015-11-10
David v
a
n der Spoe
l
Removed legacyh
e
aders/typedefs
.
h
commit
|
commitdiff
|
tree
2015-11-03
David van der Spoel
Moved df_h
i
story uti
l
ity rout
i
nes
from ty
p
edefs to
.
.
.
commit
|
commitdiff
|
tree
2015-11-01
D
avid
v
a
n
der S
p
oe
l
Replace
d
NOTSE
T
f
rom
t
ypedefs
.
h by local solutions
.
commit
|
commitdiff
|
tree
2015-10-23
Da
v
i
d
v
an der
S
poel
Remov
e
d ene
r
gyhist
o
ry code from typed
e
f
s
to a
s
epara
t
e
.
.
.
commit
|
commitdiff
|
tree
2015-10-18
David van der
Spo
e
l
Moved pbc/cut-off
re
l
ated utilities
from typede
f
s
to
.
.
.
commit
|
commitdiff
|
tree
2015-10-15
D
avid v
a
n de
r
S
p
oel
Freed memory in legacy st
a
tistics routines
.
commit
|
commitdiff
|
tree
2015-10-03
David van d
e
r
S
p
o
e
l
Removed s
i
m
ple
.
h
commit
|
commitdiff
|
tree
2015-10-02
Dav
i
d van
de
r
S
poe
l
Remov
e
d s
i
mple
.
h from nb_ke
r
nel_
s
se4
_
1_
X
X
commit
|
commitdiff
|
tree
2015-10-02
David van der
S
poel
Removed simp
l
e
.
h from nb_kern
e
l_ss
e
2_XX
commit
|
commitdiff
|
tree
2015-10-02
David van
der
S
p
o
el
Removed si
m
ple
.
h from
n
b_ker
n
e
l_c an
d
nb_kernel_s
p
a
r
c64_hpc
.
.
.
commit
|
commitdiff
|
tree
2015-10-02
Dav
i
d va
n
der Spoel
Removed include simple
.
h from nb_kern
e
l_avx_
1
28_
f
ma_XX
commit
|
commitdiff
|
tree
2015-10-02
Davi
d
van
d
e
r Spoel
R
emoved simple
.
h from
nb_kern
e
l_a
v
x_256_XX
commit
|
commitdiff
|
tree
next