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
Made legend more or less work in g_chi. Don't know what it is good for...
2010-06-10
Davi
d
v
a
n der Spoel
M
a
de legen
d
more or
l
ess work
i
n g_c
h
i
.
Don't
k
n
o
w
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David van der Spoe
l
Fixed SEGV in g_chi
a
s descri
b
ed in bug
430
.
commit
|
commitdiff
|
tree
2010-06-10
D
a
vid
van der Spoel
Added option
-
nopb
c
to g_rmsdist in order to fix
commit
|
commitdiff
|
tree
2010-06-10
D
avid van der
S
poel
P
e
d
antic c
h
ange i
n
the ch
e
c
k
whe
t
her a filename is
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
Davi
d
van der Spoel
Renamed so
m
e programs to follow the g_
doctrin
e
: luck
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David van der S
p
o
el
C
l
e
an
e
d up and renamed fil
e
s in ngmx directory to b
e
tter
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
Dav
i
d van der Spoe
l
Renamed some fi
l
es in a
r
oundabout way to
adh
e
r
e to
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David van der Spoel
Removed average
.
c, that
f
uncti
o
n
a
l
i
t
y
i
s
now in g_an
a
lyz
e
.
commit
|
commitdiff
|
tree
2010-06-10
David van der Spoel
F
i
xed strange typ
o
in gmx_d
i
h
.
c
commit
|
commitdiff
|
tree
2010-06-06
Davi
d
van de
r
Spoel
M
oved warning message in add_atomtype to be pri
n
ted
.
.
.
commit
|
commitdiff
|
tree
2010-06-03
D
a
vid van der Sp
o
el
Made
x
2to
p
(ve
r
y
) slightly functional ag
a
in
.
Still
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van der S
p
oe
l
Ch
a
nged error message for settle problems, such that
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
D
a
vid
v
an
d
er Spoel
Added explicit a
n
gle i
n
A
C
E declaration in gromac
s
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van der Spoel
Fixed typ
e
in gmx_mor
p
h
.
c: efTRO -> efTRX wh
i
ch
lead
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van
d
er Sp
o
el
Fixed bug
3
96
.
In fact it
was al
r
ead
y
fixed partly
.
commit
|
commitdiff
|
tree
2010-06-02
David van de
r
Spoel
Fixed bug 401 by implement
i
ng th
e
propose
d
pat
c
h that
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
D
avid van der Spoel
Fix
e
d bug
381
by
a
d
d
ing the numb
e
r of the first
a
tom
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
Da
v
id van der Spoel
F
ixed bu
g
3
4
9
.
The fi
l
e ma
d
e with
th
e
-
v
is opti
o
n h
a
s
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David
v
an der
S
p
o
e
l
Merge b
r
anch 'master
'
of git
.
g
r
om
a
cs
.
org:gro
m
a
cs
commit
|
commitdiff
|
tree
2010-06-02
D
avid van der Spoel
Rem
o
ved option CAN_DT from
g_m
s
d,
s
ince i
t
cannot
h
andle
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
D
a
vid van der
S
p
oel
Increased buffer s
i
ze
for r
e
adi
n
g
in a
whole file at
.
.
.
commit
|
commitdiff
|
tree
2010-05-25
David van d
e
r Spoel
Merge
b
r
a
nch 'master' o
f
git
.
gromacs
.
org:gr
o
m
a
c
s
commit
|
commitdiff
|
tree
2010-05-25
D
a
vid van der Spoel
Adde
d
one more
!
commit
|
commitdiff
|
tree
2010-05-24
David van de
r
Spoel
Removed
C++ s
t
yle
c
omment
s
in mdrun
.
commit
|
commitdiff
|
tree
2010-05-21
David van der
S
poel
Fixed
c
om
p
ilation warnin
g
s and
removed
spuri
o
us C+
.
.
.
commit
|
commitdiff
|
tree
2010-05-21
D
a
vid van der Spoel
Added 1
commit
|
commitdiff
|
tree
2010-05-20
David van
d
er
Spoel
Made g_analyze
c
o
mpile again, but ot l
i
n
k yet
.
commit
|
commitdiff
|
tree
2010-05-19
David van der Spoel
Merge branc
h
'master' of git
.
gr
o
mac
s
.
org:grom
a
c
s
commit
|
commitdiff
|
tree
2010-05-19
D
a
vi
d
van der Spoe
l
A
dded check in read_pdb for existence of t_res
i
nfo
.
.
.
commit
|
commitdiff
|
tree
2010-05-18
David
van der Spoel
A
d
de
d
a c
o
ol quote, and remove
d
two comma's in
openmp
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
David va
n
der Spoel
Merge branch 'master' of
g
it
.
g
r
oma
c
s
.
org:grom
a
cs
commit
|
commitdiff
|
tree
2010-05-16
David van der Spoe
l
Fix
e
d sca
t
tering
f
unction c
o
de in g_rdf
.
A n
e
w
file
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
D
avi
d
va
n
der Sp
o
el
Ad
d
ed
m
ulti regres
s
ion an
a
lysis to g
_
anal
y
ze
.
See info
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
David va
n
der Sp
o
e
l
Fi
x
ed
c
o
m
pi
l
ation i
s
sue in g
e
minate
.
c d
u
e t
o
n
on-de
f
ined
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
David van der Spoel
M
e
rge bran
c
h '
m
aster
'
of
git@git
.
g
r
omacs
.
org:
g
romac
s
commit
|
commitdiff
|
tree
2010-05-12
Dav
i
d van de
r
Spoel
Mer
g
e branch 'm
a
ster' of git
.
gr
o
ma
c
s
.
o
r
g:
g
romacs
commit
|
commitdiff
|
tree
2010-05-12
David van
d
er S
p
oel
Delted two more superfluous fi
l
es
commit
|
commitdiff
|
tree
2010-05-11
David van der Spoe
l
Cleane
d
up in top
directory
.
Moved
a
few old
itp fi
l
es
.
.
.
commit
|
commitdiff
|
tree
2010-05-11
David van der Sp
o
el
Moved phosphate files into gmx
.
ff directory
.
commit
|
commitdiff
|
tree
2010-05-11
D
avid van der S
p
oel
Moved prop
a
nol i
t
p file top o
p
ls
a
a
.
ff, removed two
.
.
.
commit
|
commitdiff
|
tree
2010-05-02
David
van der Spoel
Merge branch
'm
a
ster' of gi
t
@
git
.
gromacs
.
o
r
g:gromacs
commit
|
commitdiff
|
tree
2010-04-30
Dav
i
d van d
e
r Spoel
Added one
commit
|
commitdiff
|
tree
2010-04-26
David van der Spoel
M
ade hi
s
togramming slightly
more f
l
exi
b
l
e
.
Used in
.
.
.
commit
|
commitdiff
|
tree
2010-04-12
David van
der Spo
e
l
Merge bran
c
h 'master' of git@git
.
gromacs
.
org:grom
a
cs
commit
|
commitdiff
|
tree
2010-04-12
D
av
i
d van
d
er S
p
oel
Changed the outp
u
t of topo
l
ogy fi
l
es to inc
l
ude the
.
.
.
commit
|
commitdiff
|
tree
2010-04-06
Davi
d
van
de
r
Spoel
M
e
rge bra
n
ch 'master'
of git@git
.
groma
c
s
.
o
rg:gromacs
commit
|
commitdiff
|
tree
2010-04-06
David va
n
d
e
r Spoel
Adde
d
statement
t
o set rtp to NULL
.
commit
|
commitdiff
|
tree
2010-04-06
D
a
v
id van d
e
r Spoel
Re
v
ert "Added argument rtpname to t_ato
m
s_set
_
resi
n
fo
.
.
.
commit
|
commitdiff
|
tree
2010-04-06
D
avid va
n
d
er Spoel
Ad
d
ed ar
g
u
m
ent rt
p
name to t_atoms_set_resinfo to avo
i
d
.
.
.
commit
|
commitdiff
|
tree
2010-04-04
David van der Spoel
Add
e
d one
.
commit
|
commitdiff
|
tree
2010-04-04
David v
a
n der Sp
o
el
M
e
rge b
r
a
nch 'm
a
ster' of git
.
g
r
omacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-03-31
David van
der
Spoel
Adde
d
one
commit
|
commitdiff
|
tree
2010-03-12
David van d
e
r Spoel
Merge bran
c
h 'master
'
o
f git
.
gr
o
m
acs
.
or
g
:groma
c
s
commit
|
commitdiff
|
tree
2010-03-12
Dav
i
d
van
d
er Spoel
Add
e
d flush
after writing to debug file
commit
|
commitdiff
|
tree
2010-03-11
David
v
an der Sp
o
el
Aded function copy_t_atoms, updated funct
i
on
add_t_atoms
.
.
.
commit
|
commitdiff
|
tree
2010-03-10
David van der Spoel
Merge
branch
'mas
t
e
r' of git
@
g
it
.
g
romacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-03-10
Davi
d
va
n
der
Spoe
l
Added
rout
i
ne ad
d
_t_atoms to incr
e
ase the length
o
f
.
.
.
commit
|
commitdiff
|
tree
2010-02-15
David van der
Spoel
Updated
commit
|
commitdiff
|
tree
2010-02-14
David van der Spoel
Ad
d
e
d
function to incre
a
s
e the array si
z
es in a t_
a
toms
.
.
.
commit
|
commitdiff
|
tree
2010-02-13
David van der Spo
e
l
R
e
plac
e
d some strcpy by st
r
ncpy t
o
avoid over
f
l
o
ws
.
commit
|
commitdiff
|
tree
2010-02-09
David va
n
der
S
poel
Merge
branch '
m
ast
e
r'
o
f git
@
git
.
g
r
oma
c
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-02-09
Da
v
id van de
r
S
poe
l
Add
e
d an e
m
p
t
y line to sha
r
e/html/Makefile
.
am to fo
o
l
.
.
.
commit
|
commitdiff
|
tree
2010-02-06
David va
n
der Spoel
Fixed htmldir stuff
.
commit
|
commitdiff
|
tree
2010-02-06
David van der Spoe
l
Repl
a
c
e
d two s
t
rc
p
y
b
y st
r
n
cpy in
p
dbio
.
c to prev
e
nt
.
.
.
commit
|
commitdiff
|
tree
2010-02-05
Davi
d
van der Spo
e
l
Configur
e
now uses the --htmldir
o
ption
.
commit
|
commitdiff
|
tree
2010-02-05
David van der
S
p
oel
Configure now us
e
s the --htmldir o
p
tion
.
commit
|
commitdiff
|
tree
2010-02-05
David
van d
e
r Spoel
Merge b
r
anc
h
'master' o
f
git
.
gromacs
.
org:groma
c
s
commit
|
commitdiff
|
tree
2010-02-03
David van der Spoe
l
Removed FF
.
dat fr
o
m
share/top/Makefile
.
a
m
commit
|
commitdiff
|
tree
2010-02-01
David van
der Spoel
M
e
r
ge branch
'
ma
s
ter' of git
.
gr
o
m
acs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-01-31
David van de
r
Spoel
Merge branch 'master'
of git@git
.
g
roma
c
s
.
org:gromac
s
commit
|
commitdiff
|
tree
2010-01-31
David van der
S
poel
Adde
d
file typ
e
.
c
ub for Gaussi
a
n
c
ube files
.
commit
|
commitdiff
|
tree
2010-01-28
David va
n
d
e
r
S
poel
Merg
e
branch 'ma
s
ter' of git@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-01-28
David van der
Sp
o
el
Added -nco
n
str option to
g_energy in order
to get correct
.
.
.
commit
|
commitdiff
|
tree
2010-01-28
David van der Spoel
Ren
a
med function i
n
call to
l
o
w_gm
x
libf
n
commit
|
commitdiff
|
tree
2010-01-28
David van
der Spoel
Added 1
.
commit
|
commitdiff
|
tree
2010-01-27
David
v
an
d
er Spoel
Now I
'
ve adde
d
all th
e
Makef
i
le
.
a
m
for the for
c
e fields
.
commit
|
commitdiff
|
tree
2010-01-27
D
a
vid van der Spoel
Fixed Ma
k
efile
.
am
in s
h
are
/
top
.
Will add th
e
Makefile
.
.
.
commit
|
commitdiff
|
tree
2010-01-26
David van d
e
r Spoel
Merge br
a
nch
'master'
o
f
git
.
gro
m
acs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-01-26
David va
n
der Spoel
clarified
c
omment
a
b
o
ut water optimizati
o
n
commit
|
commitdiff
|
tree
2010-01-23
David van der Spoel
Added a quote
.
commit
|
commitdiff
|
tree
2010-01-22
Davi
d
van der
S
p
o
el
Merge branch
'
ma
s
t
er' of
git@git
.
gro
m
acs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-01-22
Davi
d
van der Spoel
Added missing initiation st
a
tements in
atompro
p
follo
w
i
ng
.
.
.
commit
|
commitdiff
|
tree
2010-01-22
Davi
d
v
a
n
der Sp
o
e
l
Merge branch
'master' o
f
g
it@git
.
gromacs
.
or
g
:
gromac
s
commit
|
commitdiff
|
tree
2010-01-22
David van d
e
r Spoel
Fixed atomprop suc
h
that
it (again
)
onl
y
reads
t
h
e
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
Da
v
i
d
va
n
der Spoel
F
i
xed comment for g_energy -h as well
.
commit
|
commitdiff
|
tree
2010-01-21
Dav
i
d
van der Spo
e
l
Fix
e
d e
r
roneous
imple
m
entat
i
on of calculation o
f
Cp
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
David
van der S
p
oel
Mad
e
programs
l
ess verbose about atompro
p
s and ab
o
ut
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
Da
v
id van de
r
Spoel
Fixed h
e
lp
ou
t
p
u
t
i
n
g_energy su
c
h
that the fluctua
t
ion
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
David van der Spoel
M
erge branch 'master' of gi
t
@git
.
gro
m
a
c
s
.
org
:
gr
o
macs
commit
|
commitdiff
|
tree
2010-01-21
David van
der S
p
oel
Ad
d
ed pr
o
per fluctuation output to g_energy
.
No
w
we
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
David van der Spoel
M
erge branch 'master' of g
i
t@git
.
g
romac
s
.
or
g
:
gro
m
a
c
s
commit
|
commitdiff
|
tree
2010-01-19
D
a
vid van der Spoe
l
Merge branch
'mast
e
r' o
f
git@git
.
gr
o
macs
.
org
:
gromacs
commit
|
commitdiff
|
tree
2010-01-11
D
a
vid v
a
n der Spoe
l
Delet
e
d old
file
commit
|
commitdiff
|
tree
2009-12-22
D
a
vid van der Spoel
Merge
bra
n
ch 'master' of gi
t
.
gromacs
.
org:gro
m
acs
commit
|
commitdiff
|
tree
2009-12-22
D
a
vid van der Spoe
l
A
d
ded 1
commit
|
commitdiff
|
tree
2009-12-21
David van der Sp
o
el
Merge bra
n
c
h
'm
a
ster
'
of git@git
.
groma
c
s
.
org:gromacs
commit
|
commitdiff
|
tree
2009-12-14
David
v
an der Spoel
Merge branc
h
'master' of git@
g
it
.
gromacs
.
o
r
g:groma
c
s
commit
|
commitdiff
|
tree
2009-12-14
Da
v
id van der Spoel
Chang
e
d atomnum
b
er for
O
S (opl
s
_179, opls_180) t
o
8
.
.
.
commit
|
commitdiff
|
tree
2009-12-07
Davi
d
v
a
n
d
e
r Spoel
Merge branch 'mast
e
r' o
f
git
.
gromacs
.
org:gro
m
a
cs
commit
|
commitdiff
|
tree
2009-12-07
Da
v
id
v
an
der
S
p
o
el
Updat
e
d
commit
|
commitdiff
|
tree
next