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
Fixes bug in gmx solvate with -shell that yielded 0 SOL.
2017-02-27
David van der Spoel
Fixes bug
in gmx solvate with -shell that yielded
0
.
.
.
commit
|
commitdiff
|
tree
2017-02-08
Ma
r
k Abraham
Remove do
c
s for unimplemen
t
ed trjconv -clu
s
tercenter
commit
|
commitdiff
|
tree
2017-02-02
Mark A
b
r
a
ha
m
Clarify use of tau-p
and pcoupltype
commit
|
commitdiff
|
tree
2017-01-30
Mark
Abraham
Do
n
't
p
ri
n
t i
n
valid performanc
e
data
commit
|
commitdiff
|
tree
2016-12-14
Mark Ab
r
aham
F
ix mislead
i
n
g
pa
r
a
l
le
l
ization docs for gmx wham
commit
|
commitdiff
|
tree
2016-09-16
Berk
H
ess
Made d
i
stance
r
e
straints
work with threads and DD
commit
|
commitdiff
|
tree
2016-09-11
Vedran Miletić
Pri
n
t OpenCL error st
r
ing inst
e
a
d
of error code
commit
|
commitdiff
|
tree
2016-08-27
Mark Ab
r
aha
m
Stop using
g
m
x_fata
l
in gr
o
mpp
commit
|
commitdiff
|
tree
2016-08-27
Roland Schulz
Fix build w
i
th GMX
_
US
E
_
T
NG=
o
ff
commit
|
commitdiff
|
tree
2016-07-31
David va
n
der Spoel
M
er
g
e
"
M
erge branch
r
e
l
ease-5-1 into releas
e
-2016
"
.
.
.
commit
|
commitdiff
|
tree
2016-07-08
Vedran Miletić
Prin
t
w
o
rking dir before command line
commit
|
commitdiff
|
tree
2016-07-08
Davi
d
van der Spoel
M
e
r
ge "Merge bra
n
ch
r
e
lease-5-
1
into rele
a
se-2016"
.
.
.
commit
|
commitdiff
|
tree
2016-07-08
Szilárd Páll
User guide clarifications
commit
|
commitdiff
|
tree
2016-07-07
Berk Hess
Relax p
u
ll PBC check
commit
|
commitdiff
|
tree
2016-07-03
Berk Hess
Add grompp check for pull
g
roup
commit
|
commitdiff
|
tree
2016-06-27
Da
v
id
v
a
n der S
p
oel
Made gmx dos work again
.
commit
|
commitdiff
|
tree
2016-06-26
Berk Hess
Fix vsite bug
w
ith
M
P
I+OpenMP
commit
|
commitdiff
|
tree
2016-06-21
Berk Hess
Fix b
u
g w
i
th
fbposres+MPI+OpenMP
commit
|
commitdiff
|
tree
2016-05-30
B
erk Hess
Ad
d
grompp check for unboun
d
atoms
commit
|
commitdiff
|
tree
2016-05-08
Mark Ab
r
aham
Fix co
n
s
t
a
n
t
s, units and co
n
v
e
r
s
io
n
f
a
c
tors
commit
|
commitdiff
|
tree
2016-03-23
David
v
an der Spoel
Removed srenew
th
a
t was
m
a
k
ing array smaller i
n
c
or
r
ec
t
ly
.
commit
|
commitdiff
|
tree
2016-01-20
D
a
vid van der
S
p
oel
Coup
l
e of new
quotes
commit
|
commitdiff
|
tree
2015-12-09
Teem
u
Mur
t
ola
Split
txtdump
.
*,
p
art 1
commit
|
commitdiff
|
tree
2015-12-05
Ma
g
nus
Lundborg
Write fo
r
ces
and
v
el
o
ci
t
i
e
s t
o
compresse
d
TNG
.
commit
|
commitdiff
|
tree
2015-11-24
David van de
r
S
p
oel
F
ix
e
s newly
intr
o
duced bug in mak
e
_ndx
.
commit
|
commitdiff
|
tree
2015-11-23
Dav
i
d van
d
er Spoel
Moved d
o
mdec struct
u
r
e
s out
o
f
c
o
mmrec
.
h
.
commit
|
commitdiff
|
tree
2015-11-22
Davi
d
v
a
n der
Spoe
l
Clean
u
ps in legacyhe
a
der/ty
p
es/commrec
.
h
commit
|
commitdiff
|
tree
2015-11-21
David van der Spoel
M
erge
d
legacyheaders/types/qmmmrec
.
h into mdlib/qmmm
.
h
commit
|
commitdiff
|
tree
2015-11-20
Da
v
i
d
van d
e
r Sp
o
e
l
Moved legacyheaders/
t
ypes/group
.
h to mdtypes
.
commit
|
commitdiff
|
tree
2015-11-20
David van der Spoe
l
M
erged lega
c
yhea
d
ers/types/ns
.
h and
nblist
.
h t
o
mdtypes
.
.
.
commit
|
commitdiff
|
tree
2015-11-20
Da
v
id van der Spoel
Combine enums
.
h and nam
e
s*
.
commit
|
commitdiff
|
tree
2015-11-20
Mar
k
Abraham
S
p
lit wallcycle interface
commit
|
commitdiff
|
tree
2015-11-20
David van der Spoel
Merg
e
d
lega
c
yhead
e
r
s
/nrnb
.
h and
types/nrnb
.
h to
gmxlib
.
commit
|
commitdiff
|
tree
2015-11-20
David van
der Spoel
M
ov
e
d mdatom
.
h from legacyhea
d
er/types
t
o
md
t
y
p
es
.
commit
|
commitdiff
|
tree
2015-11-15
David
van der Spoel
Merged legacyheaders/type
s
/stat
e
.
h i
n
to mdtypes/st
a
t
e
.
h
commit
|
commitdiff
|
tree
2015-11-14
Berk Hes
s
Optimized the bonded thread f
o
rce
r
e
d
uction
commit
|
commitdiff
|
tree
2015-11-13
David van
der
S
p
oel
Move
d
genborn
.
h to mdlib
commit
|
commitdiff
|
tree
2015-11-12
Dav
i
d
van der Spoel
Moved txtdump
.
*
to
f
i
l
eio
.
commit
|
commitdiff
|
tree
2015-11-12
David v
a
n
der Spoel
Moved copyrite
.
* to filei
o
fr
o
m gmxlib
and legacyheaders
.
commit
|
commitdiff
|
tree
2015-10-18
Dav
i
d van
der Sp
o
el
Mo
v
ed pbc/cut-off related utili
t
ies
f
r
om typedefs to
.
.
.
commit
|
commitdiff
|
tree
2015-10-15
Davi
d
van der Spo
e
l
Freed memor
y
in l
e
gacy statistics routines
.
commit
|
commitdiff
|
tree
2015-10-15
Berk Hess
Fixed nbnxn_4
x
N performance r
e
gr
e
s
sion
commit
|
commitdiff
|
tree
2015-10-07
Be
r
k Hess
Fix bugs wit
h
intermol intera
c
t
ions and DD
commit
|
commitdiff
|
tree
2015-10-03
Da
v
id van der Spoel
Removed
sim
p
le
.
h
commit
|
commitdiff
|
tree
2015-10-02
David van der Spoel
Removed simple
.
h from nb_kernel_avx_256_XX
commit
|
commitdiff
|
tree
2015-10-01
Teemu
M
urtola
Enable time unit and selec
t
ions in IComma
n
dLine
O
p
t
ionsModule
commit
|
commitdiff
|
tree
2015-09-30
David van
der Spoel
Removed types/
n
blist
.
h and t
y
p
e
s/nsgrid
.
h
fro
m
ty
p
e
d
efs
.
h
commit
|
commitdiff
|
tree
2015-09-30
David van der Spoel
Removed t
y
pes/mdatom
.
h f
r
o
m
typedefs
.
h
commit
|
commitdiff
|
tree
2015-09-29
David
v
an der Spoel
Rem
o
v
ed types/inputrec
.
h
f
r
om typedefs
.
h
and releted
.
.
.
commit
|
commitdiff
|
tree
2015-09-29
Mark Abr
a
h
am
Clean up of
tabl
e
s code
commit
|
commitdiff
|
tree
2015-09-29
Mark Abraham
Mo
v
e
tables
.
c
t
o
n
ew module and C++
commit
|
commitdiff
|
tree
2015-09-29
David
van
der Spoel
Fixes bug in the comput
a
t
ion
o
f Coefficie
n
t of Th
e
rm
a
l
.
.
.
commit
|
commitdiff
|
tree
2015-09-22
David van d
e
r Sp
o
el
Remove
d
fou
r
includes f
r
om
l
e
gacy
h
eaders/typedef
s
.
h
commit
|
commitdiff
|
tree
2015-09-22
D
a
vid van der S
p
o
el
Remov
e
d
l
e
g
a
cyhead
e
rs/types/
c
ommrec_fwd
.
h fr
o
m typed
e
f
.
h
commit
|
commitdiff
|
tree
2015-09-10
Da
v
id
v
an
d
er Spoel
Re
m
o
ved <sys/t
y
pes
.
h> and "
t
y
p
es/constr
.
h" from typedefs
commit
|
commitdiff
|
tree
2015-09-08
David van der S
p
oel
M
ov
e
d
f
unct
i
ons oper
a
ting on forc
e
rec to separate header
.
commit
|
commitdiff
|
tree
2015-09-04
Rossen Aposto
l
o
v
Co
n
ve
r
ted
essential
d
yn
a
mics mo
d
u
le to C
+
+
.
commit
|
commitdiff
|
tree
2015-09-02
Béla
V
oß
Avoid intege
r
overflow i
n
g
mx_wham by using gmx_int
6
4_t
.
commit
|
commitdiff
|
tree
2015-08-03
Da
v
id van der S
p
oel
M
a
de
o
utput from dumping neightborlis
t
s e
a
sier
t
o
r
e
ad
.
commit
|
commitdiff
|
tree
2015-07-29
E
rik Lindahl
M
o
ved
a
nother
b
unch of mdl
i
b util
s
to C++
commit
|
commitdiff
|
tree
2015-07-29
Erik
Lindahl
Up
d
at
e
n
a
ming
s
tandar
d
s to
a
void h
u
ngarian notation
.
.
.
commit
|
commitdiff
|
tree
2015-07-24
Teemu Mu
r
tola
R
e
name trni
o
.
* to tr
r
i
o
.
*
commit
|
commitdiff
|
tree
2015-05-12
Jochen Hub
O
penMP parallel
i
zatio
n
o
f
g_wham
commit
|
commitdiff
|
tree
2015-04-09
Da
v
i
d van der
S
p
oel
Cl
a
rified
comme
n
ts for tim
e
-dependent electric fiel
d
s
.
commit
|
commitdiff
|
tree
2015-04-08
David van der Spoel
Fixe
d
incorrec
t
output of gb_
a
lgorith as s
a
_algorithm
.
commit
|
commitdiff
|
tree
2014-10-28
David v
a
n
der
S
p
oel
Even more refreshi
n
g qu
o
tes
.
commit
|
commitdiff
|
tree
2014-09-22
Mar
k
Abr
a
ham
M
o
re quotes
commit
|
commitdiff
|
tree
2014-09-22
Erik Lindahl
More q
u
otes
commit
|
commitdiff
|
tree
2014-09-19
Teemu Murt
o
la
Add support for cumulative hi
s
togr
a
ms
commit
|
commitdiff
|
tree
2014-09-17
David
van d
e
r Spoel
Me
r
g
e relea
s
e-5
-
0 into maste
r
commit
|
commitdiff
|
tree
2014-08-30
D
avid van
der Spoe
l
Fixes iss
u
e
with
v
sit
e
n
a
n
d
v
e
rlet buff
e
rs
.
commit
|
commitdiff
|
tree
2014-06-25
David v
a
n der Spoe
l
Added chec
k
f
o
r doma
i
n
decomposition
a
nd sh
e
ll
s
.
commit
|
commitdiff
|
tree
2014-06-22
David van der Spoel
Implemented fatal
e
rror for nstcalcenergy!=1 wit
h
shel
l
s
.
commit
|
commitdiff
|
tree
2014-06-13
Berk Hess
M
ade shells work wit
h
t
he Verlet sc
h
eme
commit
|
commitdiff
|
tree
2014-06-12
B
e
rk Hess
Made gmxcheck -r
m
sd wor
k
again with fo
r
ces
commit
|
commitdiff
|
tree
2014-06-12
Erik Lindahl
Make sure ge
n
rest
r
uses the disre_up
2
para
m
eter
commit
|
commitdiff
|
tree
2014-06-12
Eri
k
Lindahl
Removed undocumente
d
-
map and -
m
d
a
ta
options fr
o
m g_sham
.
commit
|
commitdiff
|
tree
2014-06-12
Erik Lindahl
Alway
s
write out
p
ut
from ge
n
ion
commit
|
commitdiff
|
tree
2014-06-11
David van der S
p
oel
Fixes bug where -e
a
nd -d
t
flags d
i
d n
o
t work a
n
ymore
.
commit
|
commitdiff
|
tree
2014-06-11
B
e
rk
H
e
s
s
Made repl_
e
x time step more readable
commit
|
commitdiff
|
tree
2014-06-07
T
eemu Murtola
Improve (S
e
lection|FileNam
e
)OptionManager handling
commit
|
commitdiff
|
tree
2014-06-07
Teemu
M
urtola
Replace all command
line pa
r
s
ing with Op
t
ions
commit
|
commitdiff
|
tree
2014-06-07
Te
e
mu Murto
l
a
Move residuetype handling to its own file
.
commit
|
commitdiff
|
tree
2014-06-07
Teemu Murtola
Remove
support for "ol
d
" index
fil
e
format
commit
|
commitdiff
|
tree
2014-05-31
M
agnus
L
undborg
F
i
x bug writing TN
G
output from
dump
.
commit
|
commitdiff
|
tree
2014-05-31
M
a
gnus Lundborg
Bug fix in the TNG
library to im
p
rove reading
.
commit
|
commitdiff
|
tree
2014-05-24
Ma
r
k Abraham
Move tools code
to wh
e
re it i
s
u
s
ed
commit
|
commitdiff
|
tree
2014-05-18
Teemu M
u
rtola
M
o
ve 3dview
.
* t
o
programs/view/
commit
|
commitdiff
|
tree
2014-05-16
Davi
d
van der
S
poel
Fixes a compli
c
a
t
ed bu
g
in
g
_anaeig
.
commit
|
commitdiff
|
tree
2014-03-17
Teemu Murtol
a
U
p
d
a
te manual analysis se
c
tion
commit
|
commitdiff
|
tree
2014-02-21
Nina Fischer
Added new
a
mbe
r
99s
b
-ildn-bsc0 force field
.
commit
|
commitdiff
|
tree
2014-02-10
Dav
i
d van der Spoel
M
oved conditi
o
nal cmake code
f
or
vmd
i
o
.
commit
|
commitdiff
|
tree
2014-01-19
Mark
A
brah
a
m
C
l
ean up af
t
er g
m
xcp
p
commit
|
commitdiff
|
tree
2013-12-23
Dav
i
d van der Spoel
F
ixed comp
i
l
a
tion
i
ssue due
t
o
gcc4
.
8
commit
|
commitdiff
|
tree
2013-07-24
David van der Spoel
Fix
e
s
#
1
3
12 uninitialized er
r
or in g_enemat
.
commit
|
commitdiff
|
tree
2013-05-16
D
a
vid van de
r
S
p
oel
Fixed two compi
l
ation issues
.
commit
|
commitdiff
|
tree
2013-05-02
David van der Spoel
Fixes #1238 g_h
y
dorder
d
oes
n
ot ca
l
l
set_
p
bc
.
commit
|
commitdiff
|
tree
2013-03-07
Da
v
id van der Sp
o
el
F
ixes #1183 PBC bug in g_mindist
commit
|
commitdiff
|
tree
2013-02-13
David van der
Spoel
Plain te
x
t quotes
.
commit
|
commitdiff
|
tree
2012-11-26
David van der Spoel
Fixe
s
#1035 Na
N
in g_
c
lu
s
ter outpu
t
.
commit
|
commitdiff
|
tree
next