repo.or.cz
/
gromacs
/
rigid-bodies.git
/
search
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
log
|
graphiclog1
|
graphiclog2
|
commit
|
commitdiff
|
tree
|
refs
|
edit
|
fork
first
·
prev
·
next
Fixed bug 608 by throwing a fatal error in grompp.
2010-05-11
David van der Spoel
Moved p
h
o
s
phate
fi
l
es into
g
mx
.
ff directory
.
commit
|
commitdiff
|
tree
2010-05-11
D
a
v
id
van
d
e
r Spoel
Moved pr
o
panol itp file top oplsaa
.
ff,
removed
t
wo
.
.
.
commit
|
commitdiff
|
tree
2010-05-02
David van der Spoel
M
e
rge branch 'master' of git
@
git
.
gro
m
a
cs
.
o
r
g:gromacs
commit
|
commitdiff
|
tree
2010-04-30
David van der
S
poel
Added one
commit
|
commitdiff
|
tree
2010-04-26
Davi
d
van der Spoel
M
ade h
i
stogramming s
l
ight
l
y
more flexible
.
Used in
.
.
.
commit
|
commitdiff
|
tree
2010-04-12
D
a
v
id va
n
der Sp
o
e
l
Merge branch 'maste
r
' of git@git
.
gromac
s
.
org:
g
r
oma
c
s
commit
|
commitdiff
|
tree
2010-04-12
David van der Spoel
Changed the out
p
ut of top
o
logy file
s
to include the
.
.
.
commit
|
commitdiff
|
tree
2010-04-06
David v
a
n der Spoel
M
e
rg
e
b
ranch 'master' of git@git
.
gr
o
macs
.
o
r
g
:gr
o
mac
s
commit
|
commitdiff
|
tree
2010-04-06
David
van der
S
poel
Added statement to set rt
p
to N
U
LL
.
commit
|
commitdiff
|
tree
2010-04-06
D
avid v
a
n
d
er
S
poel
Revert "Added ar
g
ument rtpname to t_atoms_set_
r
esinfo
.
.
.
commit
|
commitdiff
|
tree
2010-04-06
David v
a
n der S
p
oel
A
dded argument rtpname
to t_atoms_set_re
s
info to avoid
.
.
.
commit
|
commitdiff
|
tree
2010-04-04
David
van de
r
Spoel
Added one
.
commit
|
commitdiff
|
tree
2010-04-04
Dav
i
d
van der
S
poe
l
Mer
g
e branch '
m
ast
e
r' of gi
t
.
gr
o
macs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-03-31
D
av
i
d van d
e
r Spoel
Add
e
d one
commit
|
commitdiff
|
tree
2010-03-12
David van
d
er Spoel
Merge branch
'm
a
ster' of git
.
gromacs
.
org:
g
romacs
commit
|
commitdiff
|
tree
2010-03-12
Dav
i
d
van de
r
S
poel
Added flu
s
h after writing to
d
eb
u
g
file
commit
|
commitdiff
|
tree
2010-03-11
Dav
i
d van de
r
Spoel
A
d
ed function copy_t_atoms, upd
a
te
d
funct
i
on ad
d
_t_at
o
ms
.
.
.
commit
|
commitdiff
|
tree
2010-03-10
David van der Spoel
Merge branch 'master
'
of g
i
t@git
.
gromacs
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2010-03-10
David va
n
der Spoe
l
Added routine add_t_atoms to
i
n
crease
the length o
f
.
.
.
commit
|
commitdiff
|
tree
2010-02-15
Da
v
id
v
an der
S
poel
U
p
dated
commit
|
commitdiff
|
tree
2010-02-14
D
a
vid
van d
e
r Spoel
Added function
to incr
e
as
e
the ar
r
a
y
sizes in a t_atoms
.
.
.
commit
|
commitdiff
|
tree
2010-02-13
D
avid van d
e
r
S
poel
Repl
a
c
ed
s
ome strcpy by str
n
cpy to avoi
d
overflows
.
commit
|
commitdiff
|
tree
2010-02-09
Dav
i
d
v
an der
S
poel
Merge branch 'master'
of g
i
t@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-02-09
David van der Spoel
A
dded an
e
m
pty l
i
ne
to share/html/Makefile
.
am
t
o fool
.
.
.
commit
|
commitdiff
|
tree
2010-02-06
David van der Sp
o
el
Fixed htmldir stu
f
f
.
commit
|
commitdiff
|
tree
2010-02-06
D
a
v
id van d
e
r S
p
oel
Rep
l
aced
two strcp
y
by strncpy
in pdbio
.
c
to
p
revent
.
.
.
commit
|
commitdiff
|
tree
2010-02-05
David
v
an de
r
Spoel
Conf
i
gure
n
ow uses the -
-
htmldir option
.
commit
|
commitdiff
|
tree
2010-02-05
Dav
i
d van der Spoel
Configure now uses the --htmldir op
t
ion
.
commit
|
commitdiff
|
tree
2010-02-05
D
a
vid van der Spoel
Merg
e
branch 'm
a
ste
r
' o
f
git
.
gromacs
.
o
rg:gromacs
commit
|
commitdiff
|
tree
2010-02-03
David v
a
n der Spoel
Remove
d
FF
.
dat fro
m
share/top/Makefile
.
am
commit
|
commitdiff
|
tree
2010-02-01
David v
a
n
de
r
Spoe
l
M
e
rge br
a
nch 'm
a
s
t
e
r'
of git
.
g
rom
a
cs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-01-31
David va
n
der Spoel
Mer
g
e branch 'mast
e
r' of git@git
.
gromacs
.
o
r
g:grom
a
c
s
commit
|
commitdiff
|
tree
2010-01-31
Dav
i
d
van der Sp
o
el
Added file type
.
cub fo
r
Gaus
s
i
an cu
b
e files
.
commit
|
commitdiff
|
tree
2010-01-28
D
a
vid van der Spoel
Merge
b
r
a
n
ch 'mast
e
r
'
of git@
g
it
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-01-28
David van der
S
poel
A
dded -nc
o
n
str o
p
t
i
o
n
to g
_
e
nergy in ord
e
r to get
correct
.
.
.
commit
|
commitdiff
|
tree
2010-01-28
David van de
r
Spoel
Renamed functio
n
in call to low_g
m
xlibf
n
commit
|
commitdiff
|
tree
2010-01-28
David van der Spoe
l
Added 1
.
commit
|
commitdiff
|
tree
2010-01-27
David van d
e
r
S
p
o
el
N
ow I'
v
e
add
e
d all the Makef
i
le
.
a
m for the for
c
e f
i
elds
.
commit
|
commitdiff
|
tree
2010-01-27
David van der Spoel
Fixed Ma
k
e
file
.
a
m
i
n
shar
e
/top
.
W
i
ll
a
d
d
the
Makefil
e
.
.
.
commit
|
commitdiff
|
tree
2010-01-26
Da
v
id
v
a
n
der Spo
e
l
Merge bran
c
h 'master' of
g
it
.
gromacs
.
org:
g
r
omacs
commit
|
commitdiff
|
tree
2010-01-26
Davi
d
v
a
n
der Spoe
l
cla
r
ified
comment about water optimiz
a
tion
commit
|
commitdiff
|
tree
2010-01-23
David va
n
der Spoel
A
d
d
e
d a quote
.
commit
|
commitdiff
|
tree
2010-01-22
D
a
v
i
d
van der
S
p
oel
Merge
b
ranch 'master' of git@git
.
gromacs
.
org:g
r
omacs
commit
|
commitdiff
|
tree
2010-01-22
David
v
a
n d
e
r
S
poel
Added missing initiation statements in atom
p
rop
f
ollowing
.
.
.
commit
|
commitdiff
|
tree
2010-01-22
David va
n
de
r
Spoel
Merge bran
c
h 'mas
t
e
r
' of git
@
git
.
g
romacs
.
org:grom
a
c
s
commit
|
commitdiff
|
tree
2010-01-22
David
v
an der Spoel
Fixed ato
m
prop such that it (again) only rea
d
s the
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
Davi
d
va
n
der
S
poel
Fixed co
m
men
t
f
o
r g_energy -h a
s
well
.
commit
|
commitdiff
|
tree
2010-01-21
David
v
a
n der Spoel
Fixed erron
e
o
u
s
i
mpl
e
m
ent
a
tion of
calcula
t
ion o
f
Cp
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
David van der Spoel
Made pr
o
g
rams l
e
ss
v
e
rbose
a
b
ou
t
atomprops and
a
bout
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
David
v
an der Spoel
Fixed
h
elp o
u
tput
i
n g_energy such th
a
t the
f
luctuation
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
D
a
vid
v
a
n de
r
Spoel
Merge bran
c
h '
m
a
ster' of git@
g
it
.
gromacs
.
or
g
:grom
a
cs
commit
|
commitdiff
|
tree
2010-01-21
Dav
i
d van der Spoel
Added proper fluct
u
ation outp
u
t to
g_ene
r
gy
.
Now
w
e
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
David van der Sp
o
e
l
M
erge bra
n
ch
'mast
e
r' of git@git
.
gromacs
.
org:
g
rom
a
cs
commit
|
commitdiff
|
tree
2010-01-19
David
van de
r
Spoel
Merge bra
n
ch
'maste
r
' of git@gi
t
.
gromacs
.
o
rg:grom
a
cs
commit
|
commitdiff
|
tree
2010-01-11
D
avid va
n
d
er Spoel
D
e
leted
old fi
l
e
commit
|
commitdiff
|
tree
2009-12-22
David van der
S
poel
Merge br
a
n
c
h
'mas
t
er' of
git
.
gromacs
.
o
rg:gromacs
commit
|
commitdiff
|
tree
2009-12-22
D
av
i
d
van der Spo
e
l
Adde
d
1
commit
|
commitdiff
|
tree
2009-12-21
David
v
an der Spoel
Merge bran
c
h 'master' of git@git
.
gromacs
.
o
r
g:gromacs
commit
|
commitdiff
|
tree
2009-12-14
David van der Spoel
Me
r
ge br
a
nch
'm
a
ste
r
' of git@git
.
gro
m
acs
.
org:
g
ro
m
acs
commit
|
commitdiff
|
tree
2009-12-14
David van
d
er
S
poel
Changed atomnumb
e
r fo
r
OS (opls_179, opls_1
8
0) to
8
.
.
.
commit
|
commitdiff
|
tree
2009-12-07
David van
d
er Spoe
l
Mer
g
e branch 'master' of git
.
gromacs
.
or
g
:gromacs
commit
|
commitdiff
|
tree
2009-12-07
David van der Spoel
Updat
e
d
commit
|
commitdiff
|
tree
2009-12-01
Dav
i
d
v
an der Spoel
Merge branch 'mas
t
er'
o
f
git@git
.
g
romacs
.
org:
g
romacs
commit
|
commitdiff
|
tree
2009-12-01
David van d
e
r Sp
o
el
Added include/vmdio
.
h to the installable
h
eaders due
.
.
.
commit
|
commitdiff
|
tree
2009-12-01
Davi
d
va
n
de
r
Spo
e
l
Merge
branch 'mas
t
er' of git@git
.
grom
a
cs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-11-30
David van
d
er Spoel
Merg
e
branc
h
'master'
o
f
g
it@g
i
t
.
g
ro
m
a
cs
.
org
:
grom
a
cs
commit
|
commitdiff
|
tree
2009-11-15
David van der Spoel
Merge branch 'master' of git@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-11-15
Dav
i
d van der Sp
o
el
Added
c
heck for chdir r
e
tu
r
n va
l
u
e
.
commit
|
commitdiff
|
tree
2009-11-10
David v
a
n de
r
Spoel
Merge b
r
a
n
ch 'mast
e
r' o
f
git@gi
t
.
gr
o
macs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-11-10
David van de
r
Spoel
A
d
ded 2!
!
!
commit
|
commitdiff
|
tree
2009-10-25
David
v
an der
S
p
o
el
M
e
rge branch 'ma
s
te
r
' of git
@
g
i
t
.
gromacs
.
o
rg
:
gromacs
commit
|
commitdiff
|
tree
2009-10-16
D
avid
v
an der Spoel
Merge branch 'mas
t
er' of git@g
i
t
.
gromac
s
.
org:gromacs
commit
|
commitdiff
|
tree
2009-09-18
David van de
r
S
p
oel
Added a lot of help
t
ex
t
commit
|
commitdiff
|
tree
2009-09-18
Dav
i
d van de
r
Spoel
Removed
confusing
--dis
a
ble-nice
commit
|
commitdiff
|
tree
2009-09-18
David van der Spoel
Merge br
a
nch 'master' of git
.
grom
a
cs
.
o
r
g:grom
a
cs
commit
|
commitdiff
|
tree
2009-09-18
D
a
vid van der
Sp
o
el
Add
e
d
f
unction
a
lity to change directories
a
nd b
a
ck
.
.
.
commit
|
commitdiff
|
tree
2009-09-18
David van der Spoel
Fixe
d
com
p
il
a
tion i
s
sue
.
commit
|
commitdiff
|
tree
2009-09-17
David v
a
n
der Spoel
M
erge branch 'mas
t
er' of
g
it@git
.
g
r
o
macs
.
or
g
:
gromacs
commit
|
commitdiff
|
tree
2009-09-15
David va
n
der Sp
o
e
l
Made regular
histogr
a
m for g_clustize to re
p
resent
.
.
.
commit
|
commitdiff
|
tree
2009-09-14
David van der Sp
o
e
l
Merg
e
branch
'master' of git@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-09-14
David
van der Spoel
Merge branch 'maste
r
' o
f
git
.
gr
o
macs
.
org:gromac
s
commit
|
commitdiff
|
tree
2009-09-14
D
a
vid van der Spoel
Made
s
t
atistics work with on
l
y 1 data po
i
nt
commit
|
commitdiff
|
tree
2009-09-02
David van d
e
r Spoe
l
Merge br
a
nch
'
master' of
git@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-09-02
Dav
i
d van de
r
Spoel
Mer
g
e bran
c
h
'm
a
ster' of g
i
t
@
git
.
gromacs
.
org:gromac
s
commit
|
commitdiff
|
tree
2009-08-31
David van der Spoel
Me
r
ge branch 'ma
s
ter' of git@
g
i
t
.
gromac
s
.
org:grom
a
cs
commit
|
commitdiff
|
tree
2009-08-27
David va
n
der Spo
e
l
Merge br
a
nch 'mas
t
er'
o
f git
.
gro
m
acs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-08-27
D
a
vid van
d
er Spoel
Made thread stuff optio
n
al
commit
|
commitdiff
|
tree
2009-08-27
David van der
Spoel
Merge branc
h
'master' o
f
git@git
.
gromacs
.
or
g
:gro
m
acs
commit
|
commitdiff
|
tree
2009-08-27
David
v
an der Spoel
Added fatal error
commit
|
commitdiff
|
tree
2009-08-27
David
van de
r
Spoel
Made output spacier
commit
|
commitdiff
|
tree
2009-08-27
David van d
e
r Sp
o
e
l
A
dded
miss
i
n
g fil
e
n
ame
commit
|
commitdiff
|
tree
2009-08-26
David van
d
er Sp
o
el
Made
c
omp
i
l
a
ble
a
gain
commit
|
commitdiff
|
tree
2009-08-11
Da
v
id v
a
n der Spoel
Merg
e
b
ra
n
ch 'm
a
s
t
er' of git@git
.
gromacs
.
org:gromac
s
commit
|
commitdiff
|
tree
2009-08-11
David van der Spoel
Fixed a couple of
things
r
elated
t
o
n
ew res
i
due n
u
mberi
n
g
.
commit
|
commitdiff
|
tree
2009-08-04
D
a
v
id van der Spoel
Fixed
i j
b
b
ug
.
commit
|
commitdiff
|
tree
2009-08-04
David
v
an der Spoel
Add
e
d extra output
commit
|
commitdiff
|
tree
2009-08-04
Da
v
id
van der Spoel
Merge bran
c
h 'master' of git@git
.
gr
o
macs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-08-04
D
a
vid van
d
er Spoel
Fix
e
d bugs
commit
|
commitdiff
|
tree
2009-07-31
D
avid
van der Sp
o
el
Added comments
a
n
d
c
i
tation
commit
|
commitdiff
|
tree
2009-07-31
David van
d
er Sp
o
el
Re-added ehole: now in working shape
commit
|
commitdiff
|
tree
next