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Added more docs and tests to EnumerationArray
2019-07-09
David v
a
n der Spoel
Fixed small bug in gmx anaeig
commit
|
commitdiff
|
tree
2019-04-05
David van der
S
poel
Fi
x
ed ma
n
ual for d
i
hedral r
e
straints
.
commit
|
commitdiff
|
tree
2019-03-31
David van de
r
Spoel
Re
m
oved
c
onfusing gpp_atomt
y
pe funct
i
ons
.
commit
|
commitdiff
|
tree
2019-02-18
David van
d
er Sp
o
el
Precision fix for rescbt code
.
commit
|
commitdiff
|
tree
2019-02-16
David van
d
er Spo
e
l
Tests of restrained li
s
ted potent
i
al
s
.
commit
|
commitdiff
|
tree
2019-02-11
David van der Spoel
Remove buggy
d
ebug output
.
commit
|
commitdiff
|
tree
2019-02-11
D
a
vid van der
S
poel
Tests fo
r
p
olariz
a
t
i
on fun
c
tio
n
s
.
commit
|
commitdiff
|
tree
2019-02-08
David van der Spo
e
l
Furt
h
e
r in
c
r
e
a
se of
t
o
l
eran
c
e
for angles
.
commit
|
commitdiff
|
tree
2019-02-08
Da
v
i
d van der Spoel
Increased tolerance for angl
e
functions
.
commit
|
commitdiff
|
tree
2019-02-08
David van der Spoel
Increase tole
r
ance in Angle tes
t
.
commit
|
commitdiff
|
tree
2019-02-08
Dav
i
d van der Sp
o
el
Tests for listed
force potent
i
als
.
commit
|
commitdiff
|
tree
2019-01-26
David van
der Spoe
l
Fixed some ty
p
os in comments
.
commit
|
commitdiff
|
tree
2019-01-17
Dav
i
d van der Spoel
Allow
m
ultiple
c
o
ordinate
s
ets in listed_forces
test
.
commit
|
commitdiff
|
tree
2019-01-17
David van
d
er
Spoel
Moved one regression
t
es
t
t
o
c
o
re gro
m
acs
.
commit
|
commitdiff
|
tree
2019-01-14
David van der
Spoel
MSD tests
f
o
r
t
h
e -mol option
.
commit
|
commitdiff
|
tree
2019-01-11
David van der
S
poel
A
d
ded low-level tests for i
m
p
r
oper dih
e
drals
.
commit
|
commitdiff
|
tree
2018-12-31
David van der S
p
o
e
l
Moved g
e
n
eric simulationd
a
tabase code to
t
e
stutils
.
commit
|
commitdiff
|
tree
2018-12-30
D
a
vid van der
S
poel
Mov
e
d input files
for test
s
to sim
u
lation d
a
tabas
e
.
commit
|
commitdiff
|
tree
2018-12-30
David
v
an de
r
Spoel
Implem
e
nted nat
i
ve n
o
rmal mode
analysis tests
.
commit
|
commitdiff
|
tree
2018-12-22
David van der Spoel
Reve
r
t
"
Re
m
oved
t_topology f
r
o
m gmx msd"
commit
|
commitdiff
|
tree
2018-12-20
David van
d
er Spoel
Remove
d
t_to
p
ology from gmx msd
commit
|
commitdiff
|
tree
2018-12-05
David van
d
er Spoel
Added new testing code for normal mo
d
e
a
nalys
i
s
.
commit
|
commitdiff
|
tree
2018-12-04
D
av
i
d
van der Spoel
Small update
t
o
md
r
un tests
.
commit
|
commitdiff
|
tree
2018-12-04
Da
v
id va
n
der Spoel
Remov
e
d
g
m
x
m
o
rph
commit
|
commitdiff
|
tree
2018-12-04
D
a
vi
d
van der Spoel
Removed gmx dyn
d
om
commit
|
commitdiff
|
tree
2018-12-04
David van der Spoel
Removed gmx anadock
commit
|
commitdiff
|
tree
2018-11-21
David v
a
n
der
S
poel
Merg
e
branch
'
release
-
2019'
commit
|
commitdiff
|
tree
2018-11-18
Da
v
id van der
S
poel
Ad
d
ed citation for new analysis function
a
lity
.
commit
|
commitdiff
|
tree
2018-11-11
David van der Spoel
Fix entropy
calculation i
n
gmx anaeig
commit
|
commitdiff
|
tree
2018-11-09
D
a
v
id van der Spoel
Change get_atom
_
index t
o
a
l
low multi
p
le m
o
lecules
.
commit
|
commitdiff
|
tree
2018-10-11
David v
a
n
d
er Spoel
R
e
instate
d
q
u
asiharmonic entropy
calc
u
lation in gmx
.
.
.
commit
|
commitdiff
|
tree
2018-09-11
David van de
r
S
p
oel
Ad
d
e
d
o
ptio
n
to gmx n
m
eig t
o
p
ri
n
t ZPE
.
commit
|
commitdiff
|
tree
2018-06-12
D
avid van der Spoel
Let gmx n
m
eig
p
rint t
h
ermochemistry
.
commit
|
commitdiff
|
tree
2018-03-21
Dav
i
d
van
der Spoel
Renamed
e
n
t
ropy
.
* to thermoch
e
mi
s
t
r
y
.
*
commit
|
commitdiff
|
tree
2018-03-16
Da
v
i
d
van der Spoel
Split o
f
f entropy
calculat
i
on to separ
a
te file
.
commit
|
commitdiff
|
tree
2017-12-28
David van der Spoel
Fix
e
s and upda
t
es for xplor2gml
.
pl and
a
tom_nom
.
tbl
commit
|
commitdiff
|
tree
2017-11-06
Dav
i
d van
de
r
Spoel
Fi
x
ed check f
o
r wat
e
r in
g
en_vsite
.
c
pp
commit
|
commitdiff
|
tree
2017-11-02
D
a
vid van
der
S
poel
New mdp
i
np
u
t for electric fields
.
commit
|
commitdiff
|
tree
2017-10-30
D
a
vid van
d
er Spoel
Fi
x
ed mdp outpu
t
from electric field code
.
commit
|
commitdiff
|
tree
2017-10-30
Dav
i
d van der
Spoe
l
Add
e
d option
-
w
ater
t
ips3p
t
o
pdb2g
m
x
.
commit
|
commitdiff
|
tree
2017-10-23
David van
de
r
Spoel
S
pli
t
o
f
f the N
M
R related analys
e
s
f
r
om gmx
e
nergy
.
commit
|
commitdiff
|
tree
2017-10-17
David van der
S
po
e
l
F
i
xed missing entries in nrnb arr
a
ys
.
commit
|
commitdiff
|
tree
2017-08-15
David van
d
e
r Sp
o
el
W
orked aro
u
nd mi
s
sing OpenMP
implement
a
tion in or
i
r
e
s
.
commit
|
commitdiff
|
tree
2017-08-03
D
a
v
id
v
an der Spoel
Fixed
bug in gmx d
i
s
res indexi
n
g arra
y
s
.
commit
|
commitdiff
|
tree
2017-08-02
Da
v
id van der Spoel
Worked
aroun
d
missing Open
M
P imple
m
entation in o
r
ir
e
s
.
commit
|
commitdiff
|
tree
2017-07-28
David va
n
der Spoel
Added unit-tes
t
fo
r
o
rientation re
s
traints out
p
ut
.
commit
|
commitdiff
|
tree
2017-07-19
David van der Spoel
Re
m
ov
e
d
unnecessar
y
static
d
ecl
a
ration
s
for comman
d
.
.
.
commit
|
commitdiff
|
tree
2017-07-19
Da
v
id van der Spoel
Fixed
test-
o
rder
d
epende
n
cy
in gm
x
p
r
eprocess tests
.
commit
|
commitdiff
|
tree
2017-07-19
David
van
der Spoel
Fix
n
on-
r
eproducability
of clustsize tests
.
commit
|
commitdiff
|
tree
2017-05-01
David van d
e
r
Spoel
Xpm test for gmx clusts
i
ze
commit
|
commitdiff
|
tree
2017-03-12
David van der Spoe
l
Added t
e
sts for g
m
x clustsize
.
commit
|
commitdiff
|
tree
2017-03-04
David van der Spoel
Remo
v
e
s
r
og
u
e
printi
n
g
to xvg file in gmx mindist
commit
|
commitdiff
|
tree
2017-02-27
David van der
S
poel
Fixes bug in gm
x
s
o
lvate with -shell that yielded 0
.
.
.
commit
|
commitdiff
|
tree
2017-02-03
D
a
vid van
d
er Spoel
F
i
x
e
s SEGV
i
n gmx order
.
commit
|
commitdiff
|
tree
2017-02-02
David v
a
n der Spoe
l
Only
prin
t
all dangling atoms
with grompp
-
v
commit
|
commitdiff
|
tree
2017-01-23
Da
v
id van der Spoel
Ad
d
ed reference fo
r
dihedral function in
OPLS
.
commit
|
commitdiff
|
tree
2016-12-07
David van der
Spoe
l
Couple of new
quote
s
commit
|
commitdiff
|
tree
2016-11-18
David van d
e
r Spoel
Adde
d
first tests of bo
n
ded f
o
rc
e
f
u
ncti
o
ns
.
commit
|
commitdiff
|
tree
2016-10-14
D
av
i
d
v
an
der Spoel
Fixes some memory
l
e
a
ks associated w
i
th t
e
s
t
ing applie
d
.
.
.
commit
|
commitdiff
|
tree
2016-10-07
David
v
an
d
er
S
p
oel
Modulari
z
e electri
c
fi
e
ld handling
commit
|
commitdiff
|
tree
2016-09-27
Davi
d
van
de
r
S
p
oel
Fixed
s
cript xplo
r
2gmx
.
pl to w
o
r
k with G
M
XDATA
commit
|
commitdiff
|
tree
2016-09-26
D
avid v
a
n de
r
Spoel
Fixes issu
e
with Release build in correlation functio
n
s
.
commit
|
commitdiff
|
tree
2016-09-20
D
a
vi
d
van der Spoel
Made correlation fun
c
tion routine use std
:
:ve
c
tor
commit
|
commitdiff
|
tree
2016-09-05
David van der
S
poel
Merge "Merge br
a
nch release
-
2016"
commit
|
commitdiff
|
tree
2016-08-24
David van
d
er Spoel
Added
documenta
t
ion
f
or shell pote
n
tials
.
commit
|
commitdiff
|
tree
2016-08-03
Dav
i
d van der Spoel
Three new quotes
.
commit
|
commitdiff
|
tree
2016-07-31
David v
a
n
der
Spoe
l
Merg
e
"Merg
e
branch rele
a
s
e-5-1
into release-2016"
.
.
.
commit
|
commitdiff
|
tree
2016-07-29
David v
a
n der Spoel
Fix
e
s incorrect charges in OPLS/
A
A-
L
for HISD and HISE
commit
|
commitdiff
|
tree
2016-07-08
David v
a
n der Spoel
Merge "Merge branch release-
5
-1
into r
e
le
a
se
-
2
016"
.
.
.
commit
|
commitdiff
|
tree
2016-07-08
David
v
an der Spoel
Introduce fatal
error f
o
r t
o
o few fram
e
s in gmx dos
.
commit
|
commitdiff
|
tree
2016-06-27
David van der S
p
oel
Made g
m
x
d
o
s work agai
n
.
commit
|
commitdiff
|
tree
2016-06-22
David van der
S
poel
Re
m
oved sp
u
rious
r
_ij
in force for Morse potential
.
.
.
commit
|
commitdiff
|
tree
2016-05-08
David van der Spoe
l
Modify lm
f
it l
i
brary to
a
void clashes with other versions
.
commit
|
commitdiff
|
tree
2016-03-23
David v
a
n
der Spoel
Removed
s
renew th
a
t was makin
g
arra
y
sm
a
ller incorrectly
.
commit
|
commitdiff
|
tree
2016-03-18
Dav
i
d v
a
n der Spoel
Fixed divisi
o
n
b
y
z
ero in polariz
e
.
commit
|
commitdiff
|
tree
2016-01-20
David van
der Spoel
Couple of new quotes
commit
|
commitdiff
|
tree
2016-01-07
D
avid van
d
er Spoe
l
Made normal
modes work wit
h
shells and vsites
commit
|
commitdiff
|
tree
2015-11-24
David
v
an der Spoel
Fixes newly intro
d
uce
d
bug in make_
n
dx
.
commit
|
commitdiff
|
tree
2015-11-23
Dav
i
d van
d
er
S
po
e
l
Mo
v
ed domdec
st
r
uctures
out of commrec
.
h
.
commit
|
commitdiff
|
tree
2015-11-22
David
van der Spoel
Cleanup
s
i
n legacyheader/typ
e
s
/
commrec
.
h
commit
|
commitdiff
|
tree
2015-11-21
D
a
vid van der
S
poel
M
er
g
ed legacyheader
s
/types/qmmmrec
.
h into
m
d
lib/qmmm
.
h
commit
|
commitdiff
|
tree
2015-11-21
David van
d
er Sp
o
el
Merged genborn
.
h from
l
egacyhea
d
ers/types i
n
t
o
m
dlib
.
.
.
commit
|
commitdiff
|
tree
2015-11-20
David van der Spoel
Moved legacyheaders/t
y
pes/g
r
oup
.
h
to m
d
t
y
pes
.
commit
|
commitdiff
|
tree
2015-11-20
Da
v
i
d
v
a
n
d
er
S
poel
Merged l
e
gacyhead
e
rs/types/ns
.
h and
n
blist
.
h
to mdtypes
.
.
.
commit
|
commitdiff
|
tree
2015-11-20
D
avid van
d
er Sp
o
el
Combine enums
.
h and
n
ames*
.
commit
|
commitdiff
|
tree
2015-11-20
David van der Spoel
Merged legacyheaders/nrnb
.
h and
types
/
n
rnb
.
h
to gmxlib
.
commit
|
commitdiff
|
tree
2015-11-20
Dav
i
d v
a
n
d
er Spoel
Moved mdatom
.
h fr
o
m
l
e
g
acyh
e
ad
e
r/types to mdtypes
.
commit
|
commitdiff
|
tree
2015-11-20
Dav
i
d van de
r
Spoel
Moved le
g
acyheaders/types
/
ener
g
y
.
h to mdt
y
pes
.
commit
|
commitdiff
|
tree
2015-11-15
David van der Spoel
Merged
legacyheaders/typ
e
s/inputrec
.
h into
m
dtypes
.
.
.
commit
|
commitdiff
|
tree
2015-11-15
David van d
e
r Spoel
M
erged legac
y
headers/type
s
/s
t
ate
.
h
i
nto
m
dtypes/state
.
h
commit
|
commitdiff
|
tree
2015-11-13
D
a
vid van der
S
poel
Replaced a
t
om
_
id by int
.
commit
|
commitdiff
|
tree
2015-11-13
David van der
Spoel
Mo
v
ed g
e
nborn
.
h to mdlib
commit
|
commitdiff
|
tree
2015-11-12
Dav
i
d van der Spoel
M
oved txtdump
.
* to fileio
.
commit
|
commitdiff
|
tree
2015-11-12
David van der Spoel
Mov
e
d
co
p
y
rite
.
* to fileio from g
m
xlib and lega
c
y
h
ea
d
ers
.
commit
|
commitdiff
|
tree
2015-11-11
David
van der
S
poel
Moved inpu
t
rec
.
* from gmxlib and legacyheaders to
m
dtyp
e
s
.
commit
|
commitdiff
|
tree
2015-11-10
David van der Spoel
Removed leg
a
cyheader
s
/typedefs
.
h
commit
|
commitdiff
|
tree
2015-11-03
Dav
i
d v
a
n d
e
r Spoel
Moved d
f
_history utility routin
e
s from typedef
s
to
.
.
.
commit
|
commitdiff
|
tree
2015-11-01
David van
d
er
Spo
e
l
Replaced
N
O
TSET from typedefs
.
h by local soluti
o
ns
.
commit
|
commitdiff
|
tree
2015-10-23
David van de
r
Spoel
Removed energyhi
s
tory
c
ode f
r
om t
y
pedefs
to a separat
e
.
.
.
commit
|
commitdiff
|
tree
2015-10-18
D
avid v
a
n d
e
r Spoel
Mov
e
d
pbc
/
c
u
t-
o
ff
relat
e
d uti
l
itie
s
fr
o
m
t
ypedefs to
.
.
.
commit
|
commitdiff
|
tree
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