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Fixed typo in GMXRC.csh.cmakein
2020-02-18
David va
n
der
S
poel
Fixed typo in GM
X
RC
.
csh
.
cma
k
ein
commit
|
commitdiff
|
tree
2019-11-07
Ber
k
Hess
F
ix
.
gro large box writing
commit
|
commitdiff
|
tree
2019-04-17
Pr
a
sh
a
nth Kandu
r
i
Move
shell
f
c code to
t
he mdr
u
n modu
l
e
commit
|
commitdiff
|
tree
2019-04-05
Морозов Дмитрий
Fixes
b
u
g
in l-bf
g
s
.
commit
|
commitdiff
|
tree
2019-04-04
P
aul Ba
u
e
r
Fix segm
e
ntation fault with simulated anne
a
li
n
g
commit
|
commitdiff
|
tree
2019-03-31
David van der Spoel
Remo
v
e
d confusing gpp_atomtype
functions
.
commit
|
commitdiff
|
tree
2019-02-27
B
erk H
e
ss
Use
n
e
w/
d
e
l
ete for
t
_forc
e
re
c
commit
|
commitdiff
|
tree
2019-02-27
Paul
Baue
r
Refactor t
_
params to InteractionT
y
pe
P
arameters
commit
|
commitdiff
|
tree
2019-02-18
David v
a
n der Spoel
P
r
e
c
i
sion fix for r
e
sc
b
t c
o
d
e
.
commit
|
commitdiff
|
tree
2019-02-16
David
van der
S
p
o
el
Te
s
t
s
of restrained listed po
t
e
ntials
.
commit
|
commitdiff
|
tree
2019-02-11
David van der Spoel
Remove buggy deb
u
g out
p
ut
.
commit
|
commitdiff
|
tree
2019-02-11
David
van der Spoel
T
e
s
ts
for
polar
i
zat
i
on functions
.
commit
|
commitdiff
|
tree
2019-02-11
Roland
S
c
hulz
R
emove EmptyA
r
r
a
yRef
commit
|
commitdiff
|
tree
2019-02-08
David
v
an der
Spoel
Furt
h
e
r
increase of tolerance for angle
s
.
commit
|
commitdiff
|
tree
2019-02-08
Da
v
id van der Sp
o
el
Increa
s
ed tolerance for angle functions
.
commit
|
commitdiff
|
tree
2019-02-08
Rolan
d
Schulz
Fi
x
sign warning
commit
|
commitdiff
|
tree
2019-02-08
David van
der Spoel
T
ests for listed force potentia
l
s
.
commit
|
commitdiff
|
tree
2019-02-04
Mar
k
Abraham
Re
m
ove S
I
MD suppo
r
t
f
rom group schem
e
commit
|
commitdiff
|
tree
2019-02-04
P
a
u
l
Ba
u
er
F
i
x segmentation fault
in
mini
m
ize
commit
|
commitdiff
|
tree
2019-02-02
Roland Schulz
Re
n
a
m
e
d li
s
t
ed
-
forces to listed_fo
r
ces
commit
|
commitdiff
|
tree
2019-01-26
David
van der Spoel
Fixed
s
ome typos
in comments
.
commit
|
commitdiff
|
tree
2019-01-23
P
aul Baue
r
M
o
v
e
Q
M
MM char
g
e setting to grompp
commit
|
commitdiff
|
tree
2019-01-21
Mark A
b
ra
h
am
Clean up i
n
i
t
i
a
lize_lambdas
commit
|
commitdiff
|
tree
2019-01-21
Ke
v
i
n
Boyd
Convert gmx_u
p
date_t to C++
commit
|
commitdiff
|
tree
2019-01-17
David van der Spoel
Al
l
ow
m
ul
t
iple coo
r
dinate sets
in
l
isted_forces
t
est
.
commit
|
commitdiff
|
tree
2019-01-17
David van
der Spoel
M
oved one re
g
r
essiontest
t
o
core groma
c
s
.
commit
|
commitdiff
|
tree
2019-01-13
Ma
r
k
Abraham
Improve use o
f
g
mxprep
r
oces
s
he
a
ders
commit
|
commitdiff
|
tree
2018-12-31
K
e
v
i
n
Boyd
F
ree
more memory in constra
i
nts
c
l
eanup
commit
|
commitdiff
|
tree
2018-12-30
D
avid van der Spo
e
l
Move
d
input files for tests
to s
i
mu
l
ation database
.
commit
|
commitdiff
|
tree
2018-12-28
Kevin Bo
y
d
Change t_extmass p
o
inters to std
:
:v
e
c
tor
commit
|
commitdiff
|
tree
2018-12-28
K
ev
i
n B
o
yd
Conve
r
t
g
mx_st
o
chd
_
t to C++
commit
|
commitdiff
|
tree
2018-12-27
Szil
á
rd Páll
Use std::
s
wap
i
n LINCS
commit
|
commitdiff
|
tree
2018-12-27
Berk Hess
Us
e
AtomPair for L
I
NCS indexing
commit
|
commitdiff
|
tree
2018-12-27
Arte
m
Zhmurov
The te
s
ts for LINCS and SHAKE constraints
.
commit
|
commitdiff
|
tree
2018-12-27
Berk Hess
Use arrayref in LINCS
commit
|
commitdiff
|
tree
2018-12-27
K
e
vin
Boyd
Use s
t
d::v
e
ctor
f
or trotte
r
_seq
commit
|
commitdiff
|
tree
2018-12-27
Kevin Boyd
M
ake al
l
thread-mpi thre
a
ds release cr structur
e
commit
|
commitdiff
|
tree
2018-12-26
Kevin Boyd
Fix small leaks in do_md cleanup
commit
|
commitdiff
|
tree
2018-12-22
Davi
d
van d
e
r Spoel
R
e
vert
"
Remove
d
t_topology from gmx msd
"
commit
|
commitdiff
|
tree
2018-12-05
David van d
e
r Spoel
A
dd
e
d
new
testing
c
ode
f
or normal mode analysis
.
commit
|
commitdiff
|
tree
2018-12-04
David van de
r
Spoe
l
Small
update to mdrun t
e
sts
.
commit
|
commitdiff
|
tree
2018-12-04
Davi
d
van der Spoe
l
Removed
gmx
m
orph
commit
|
commitdiff
|
tree
2018-12-04
D
avid van der Sp
o
el
Removed gmx dyndom
commit
|
commitdiff
|
tree
2018-12-04
David van
d
er Spoel
Removed gmx anadock
commit
|
commitdiff
|
tree
2018-11-21
D
a
vid
v
a
n
der Spoel
Merge b
r
a
nch
're
l
ease-2019'
commit
|
commitdiff
|
tree
2018-11-19
Mar
k
Ab
r
aham
Fix inefficient s
h
ell minimization
commit
|
commitdiff
|
tree
2018-11-18
David van de
r
Spo
e
l
A
dded citation
f
or new an
a
lysi
s
fu
n
ctionality
.
commit
|
commitdiff
|
tree
2018-11-08
Paul Bauer
Actually fix gmx hel
i
x segmentat
i
on f
a
ult
commit
|
commitdiff
|
tree
2018-10-15
Mark Abraham
Improve ro
b
ustness of end-to-end testing
commit
|
commitdiff
|
tree
2018-06-22
Mark Abraham
Up
d
ate
en
e
rgy and t
r
ajecto
r
y frame types
commit
|
commitdiff
|
tree
2018-06-12
Mark Abraham
Prepare
f
or GROMA
C
S 2019 relea
s
e notes
commit
|
commitdiff
|
tree
2018-06-12
David v
a
n
d
er Spoe
l
L
e
t
gmx nmei
g
print th
e
r
mochemistry
.
commit
|
commitdiff
|
tree
2018-03-16
David van de
r
Spoel
Split
o
f
f
entr
o
py calc
u
l
a
tion
to se
p
arate file
.
commit
|
commitdiff
|
tree
2018-01-04
Erik Li
n
dahl
I
mprove frame time/step han
d
li
n
g in
trjconv
commit
|
commitdiff
|
tree
2018-01-03
Erik L
i
ndah
l
Fix trjconv for tdump<frame timestep
commit
|
commitdiff
|
tree
2018-01-01
Erik Lindahl
Fi
x
g
mx densi
t
y for non-mass calculations
commit
|
commitdiff
|
tree
2017-12-28
D
a
vid van der Spoel
Fixes and updat
e
s fo
r
x
p
l
o
r
2gml
.
pl and atom
_
nom
.
tbl
commit
|
commitdiff
|
tree
2017-10-17
David van de
r
Sp
o
el
Fixed missing entries in
n
r
nb array
s
.
commit
|
commitdiff
|
tree
2016-10-01
Berk Hess
Fix in
p
utrec initializa
t
ion in 4 tools
commit
|
commitdiff
|
tree
2016-08-24
D
avid
v
an d
e
r Spoel
Added d
o
cumentation
f
or she
l
l
pote
n
tia
l
s
.
commit
|
commitdiff
|
tree
2016-06-27
D
a
vid
v
an
der S
p
o
el
Made gmx do
s
w
o
rk agai
n
.
commit
|
commitdiff
|
tree
2016-03-23
David van
d
e
r
Spoel
Remov
e
d srenew that wa
s
making
a
r
ray s
m
aller incorrectly
.
commit
|
commitdiff
|
tree
2016-01-20
D
av
i
d
van der S
p
oel
C
ouple of new quotes
commit
|
commitdiff
|
tree
2015-11-24
Davi
d
van der
Spoel
Fixes newl
y
i
n
troduced bug in
ma
k
e_
n
dx
.
commit
|
commitdiff
|
tree
2015-11-23
D
avid
v
an der Spoel
M
oved
d
omde
c
s
t
ructu
r
es out of
c
ommrec
.
h
.
commit
|
commitdiff
|
tree
2015-11-21
D
a
vid van der Spoel
Merged leg
a
cyheaders/typ
e
s/qmmmrec
.
h into mdl
i
b/qmmm
.
h
commit
|
commitdiff
|
tree
2015-11-20
David
v
an der Spoel
Moved legacyhe
a
d
ers/types/
g
roup
.
h to mdty
p
es
.
commit
|
commitdiff
|
tree
2015-11-20
D
a
vid
van de
r
Spoel
M
e
rged legacyh
e
aders
/
types/
n
s
.
h and nblist
.
h
t
o mdtype
s
.
.
.
commit
|
commitdiff
|
tree
2015-11-20
David v
a
n d
e
r Spo
e
l
Combine enum
s
.
h and na
m
es*
.
commit
|
commitdiff
|
tree
2015-11-20
David van der Spoel
M
erge
d
leg
a
c
y
h
e
aders/nrnb
.
h and types/nrnb
.
h to
g
mx
l
ib
.
commit
|
commitdiff
|
tree
2015-11-20
David van der
Spo
e
l
Moved md
a
tom
.
h from
l
egacyheader/types to mdtypes
.
commit
|
commitdiff
|
tree
2015-11-15
David van der
Spoel
Mer
g
e
d l
e
g
a
cyheaders/types/st
a
te
.
h
into mdt
y
p
e
s
/
state
.
h
commit
|
commitdiff
|
tree
2015-11-13
David van der
Spoel
Moved g
e
nborn
.
h
to mdlib
commit
|
commitdiff
|
tree
2015-11-12
David van d
e
r Spoel
Moved txt
d
ump
.
* to fileio
.
commit
|
commitdiff
|
tree
2015-10-15
David van d
e
r
Spoel
Freed
m
e
m
o
ry in le
g
a
cy statistics routines
.
commit
|
commitdiff
|
tree
2015-10-03
Davi
d
van der Spoel
R
emoved si
m
p
le
.
h
commit
|
commitdiff
|
tree
2015-09-30
David van d
e
r S
p
oel
Rem
o
ved types/nblist
.
h and ty
p
es/ns
g
rid
.
h
from ty
p
e
def
s
.
h
commit
|
commitdiff
|
tree
2015-09-30
D
a
v
id
v
an der Spo
e
l
R
e
m
o
v
e
d
types/mdatom
.
h from
t
ypede
f
s
.
h
commit
|
commitdiff
|
tree
2015-09-29
D
a
v
i
d van der Spoel
Removed types/inpu
t
r
e
c
.
h fro
m
typed
e
fs
.
h
an
d
releted
.
.
.
commit
|
commitdiff
|
tree
2015-09-29
D
avid van der Spoel
Fixes
bug in the computation
o
f Coeffi
c
ient of
T
hermal
.
.
.
commit
|
commitdiff
|
tree
2015-09-22
David van der
S
poel
Removed leg
a
cyhea
d
er
s
/ty
p
es/commrec_fwd
.
h from typedef
.
h
commit
|
commitdiff
|
tree
2015-09-10
David van der Spoel
Removed <sys
/
types
.
h> and "ty
p
es/constr
.
h" fro
m
typed
e
fs
commit
|
commitdiff
|
tree
2015-09-08
David van der Spoel
Mov
e
d functions ope
r
ating on forcerec
to separate header
.
commit
|
commitdiff
|
tree
2015-09-04
Rossen
Apostolov
Converted esse
n
t
i
aldyna
m
i
c
s module to C++
.
commit
|
commitdiff
|
tree
2015-09-02
Béla
V
o
ß
Avoid int
e
ger
o
ver
f
low i
n
gmx_w
h
am by using gmx_int64_t
.
commit
|
commitdiff
|
tree
2015-08-03
D
a
v
id van der Sp
o
el
Made ou
t
put
f
rom dumping
n
e
i
ghtborlists easier
t
o read
.
commit
|
commitdiff
|
tree
2015-07-29
Erik Lin
d
ahl
Moved ano
t
her b
u
nc
h
of
mdl
i
b utils
t
o C++
commit
|
commitdiff
|
tree
2015-07-24
Teemu Murt
o
la
R
e
n
am
e
t
r
n
i
o
.
* to t
r
rio
.
*
commit
|
commitdiff
|
tree
2015-05-12
Jochen Hub
OpenMP pa
r
allel
i
zation of
g_wham
commit
|
commitdiff
|
tree
2015-04-09
David van der Spoel
Clarified co
m
me
n
ts for time-dep
e
ndent electric fields
.
commit
|
commitdiff
|
tree
2015-04-08
David van der
S
poel
Fixed in
c
orrect output of gb_algorith
a
s
s
a
_algor
i
thm
.
commit
|
commitdiff
|
tree
2014-10-28
David van
d
er Spoel
Even more ref
r
eshing
qu
o
tes
.
commit
|
commitdiff
|
tree
2014-09-17
David va
n
der Spoel
Merge r
e
l
ease-5-0 into master
commit
|
commitdiff
|
tree
2014-08-30
David van der Sp
o
el
F
ixes issue with vsit
e
n and ver
l
et buffers
.
commit
|
commitdiff
|
tree
2014-06-25
Da
v
id van der Spoe
l
Ad
d
ed
c
heck
for do
m
a
in decomposition and shells
.
commit
|
commitdiff
|
tree
2014-06-22
D
a
vid v
a
n der Spoel
Impl
e
men
t
e
d
f
atal error for
n
stcalcenergy!=1 with shells
.
commit
|
commitdiff
|
tree
2014-06-11
D
a
vid
v
an der Spoel
F
i
xes bug where -e and -d
t
flags did
n
o
t
work anymore
.
commit
|
commitdiff
|
tree
2014-05-31
M
a
gnus Lund
b
org
Fix bug
writi
n
g TNG o
u
tput
f
rom d
u
mp
.
commit
|
commitdiff
|
tree
2014-05-24
Mark Abraham
Move to
o
l
s code to where it is used
commit
|
commitdiff
|
tree
2014-05-16
D
avid va
n
der Spoel
Fixe
s
a complicat
e
d
b
ug in g_anaeig
.
commit
|
commitdiff
|
tree
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