repo.or.cz
/
gromacs
/
adressmacs.git
/
search
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
log
|
graphiclog1
|
graphiclog2
|
commit
|
commitdiff
|
tree
|
refs
|
edit
|
fork
first
·
prev
·
next
Fixed compilation issue corresponding to bug 468
2010-07-15
David van der Spoel
Fixed compilation issue correspon
d
in
g
to bug
468
commit
|
commitdiff
|
tree
2010-07-14
David van der Spoel
Fixed b
u
g 467 realting
to pdb2gmx outpu
t
o
f
the wa
t
er
.
.
.
commit
|
commitdiff
|
tree
2010-07-14
Da
v
id v
a
n der Spoel
Added c
i
tatio
n
for sca
t
ter
i
ng f
a
ctors
.
Used in g_rdf
.
.
.
commit
|
commitdiff
|
tree
2010-07-14
David van d
e
r Sp
o
el
Ad
d
e
d more
atoms to the scatte
r
ing
fac
t
o
r data fi
l
e
.
commit
|
commitdiff
|
tree
2010-07-14
D
a
vid van der Spo
e
l
Fixed bug 462
.
pdb2gmx should now produce the correct
.
.
.
commit
|
commitdiff
|
tree
2010-07-13
D
a
v
id van der Spoel
F
ixed bug 466 by commenting ou
t
th
e
off
e
nding
lines
.
.
.
commit
|
commitdiff
|
tree
2010-07-12
Da
v
id van d
e
r Spoel
Mer
g
e bra
n
ch 'master'
o
f git@
g
it
.
gro
m
acs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-12
D
a
vid
va
n
der Spoel
A
dded initialization o
f
pbc str
u
c
t
in
g
enbo
r
n
.
c
.
commit
|
commitdiff
|
tree
2010-07-09
David v
a
n der Spoel
Added i
n
it
i
alizat
i
on of pbc str
u
cture
bef
o
re calc_gb_forces
.
.
.
commit
|
commitdiff
|
tree
2010-07-08
David
van
d
er Spo
e
l
Mer
g
e bra
n
ch
'
m
a
ster' of g
i
t
.
g
r
om
a
cs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-08
David van der Spoel
Ad
d
ed bon
d
edt
y
p
es section to r
t
p f
i
les
.
It migh
t
be
.
.
.
commit
|
commitdiff
|
tree
2010-07-08
Da
v
id
van der Spoel
Removed
possible S
E
GVs in rmpbc in case ePBC = No
.
commit
|
commitdiff
|
tree
2010-07-08
D
a
vid v
a
n der Spoel
Me
r
ge branch 'ma
s
t
er' of git
.
gromacs
.
org:gr
o
m
acs
commit
|
commitdiff
|
tree
2010-07-07
David van de
r
Spoel
Mer
g
e
b
ra
n
ch 'ma
s
t
er'
of g
i
t
.
g
r
o
m
acs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-07
Davi
d
van der Spoel
F
i
x
ed miserable bug in
c
ommrec
.
h wher
e
a
n int
a
rr
a
y
.
.
.
commit
|
commitdiff
|
tree
2010-07-06
Da
v
id v
a
n
d
er Spoel
Fixed bug in gmx_sumf_comm
wh
e
re
a double
a
rray was
.
.
.
commit
|
commitdiff
|
tree
2010-07-05
David van der S
p
oe
l
Me
r
ge bra
n
ch 'master
'
of git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-05
David van der
S
poel
Merge branch
'master' of g
i
t
.
g
romacs
.
org:gro
m
acs
commit
|
commitdiff
|
tree
2010-07-05
D
avi
d
van der
S
poel
Added sfact
o
r
.
dat to the i
n
st
a
llation targ
e
t
s in sh
a
re
.
.
.
commit
|
commitdiff
|
tree
2010-07-03
David van der
S
poel
Fixe
d
include statements su
c
h that d
o
ub
l
e precision
.
.
.
commit
|
commitdiff
|
tree
2010-07-02
David va
n
d
e
r Sp
o
el
Merge
bra
n
ch 'master'
of
gi
t
.
gr
o
macs
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2010-07-02
David
v
an der
S
p
oel
M
a
d
e removin
g
pbc non
-
static
.
Th
i
s a
f
fects
many analysis
.
.
.
commit
|
commitdiff
|
tree
2010-07-02
Davi
d
van der S
p
oel
Me
r
g
e
b
ranch
'mast
e
r' of git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-02
David van der Spoel
F
i
xe
d
bug http://bugzilla
.
gro
m
acs
.
org/show_b
u
g
.
cgi
.
.
.
commit
|
commitdiff
|
tree
2010-06-30
David van
der Spoel
Fix
e
d
http
:
//bugzilla
.
grom
a
cs
.
org/show_bug
.
cgi?id=45
7
.
.
.
commit
|
commitdiff
|
tree
2010-06-30
David van der Spoel
Merge branch 'm
a
s
t
e
r' of git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-30
Da
v
id van der Sp
o
el
Fixed
b
ug i
n
b-facto
r
s outpu
t
by g
_
confrms
.
They wer
e
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
David van d
e
r Spoel
Added
m
issing argu
m
ent step to
t
rott
e
r_update
.
How
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
Dav
i
d va
n
der Spoel
Merge
b
ranc
h
'master' of git
.
g
r
o
m
acs
.
org
:
gromacs
commit
|
commitdiff
|
tree
2010-06-27
David van d
e
r Spoel
Updated C
M
akeLi
s
ts
.
txt in ngmx dire
c
t
ory t
o
exclu
d
e
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
David
van d
e
r Spoel
F
i
xed man
y
issues regarding to compilati
o
n with C
+
.
.
.
commit
|
commitdiff
|
tree
2010-06-18
D
avid van
d
er
S
poel
Fixed Makefile
.
am leading to warnings
.
commit
|
commitdiff
|
tree
2010-06-14
D
a
vid van
der Spoel
F
i
x
e
d make_edi
.
c
commit
|
commitdiff
|
tree
2010-06-14
David van der Spoel
Merge b
r
anch 'master' of git
.
groma
c
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-14
D
av
i
d
van
der
S
poel
Added more fixes in comment texts, g
e
ner
o
usly provided
.
.
.
commit
|
commitdiff
|
tree
2010-06-12
D
avid van d
e
r Spoel
Fixed a lot of spelling errors
i
n commen
t
s and documen
t
a
t
ion
.
.
.
commit
|
commitdiff
|
tree
2010-06-11
D
avid van der Spoel
Merge branch
'
master' of git
.
gromacs
.
o
r
g
:gro
m
acs
commit
|
commitdiff
|
tree
2010-06-11
D
avid van
d
er Spoe
l
Fixed forc
e
field files for
A
TP in order to cl
e
ar
bug
commit
|
commitdiff
|
tree
2010-06-10
Da
v
i
d
van der Spoel
Merg
e
branch 'master' of git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-10
Da
v
id
v
an der Spoel
Made
l
egend mor
e
or less work i
n
g_chi
.
D
on't
k
now
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David van der Spoel
F
ixed
S
E
G
V in g_ch
i
a
s described
i
n b
u
g 430
.
commit
|
commitdiff
|
tree
2010-06-10
David van der Spoel
Added
option -nopbc to
g_rmsd
i
s
t
in order
t
o
f
i
x
commit
|
commitdiff
|
tree
2010-06-10
David van der
S
po
e
l
Pedantic chang
e
in
t
he check whe
t
h
e
r
a filename is
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
Dav
i
d van de
r
Sp
o
el
Renamed some programs
t
o follow the
g_ doctrine
:
l
uck
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
Da
v
id van
d
e
r
Spoel
Clea
n
ed
u
p and
r
enamed f
i
l
e
s in ngmx
d
irecto
r
y
to better
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
Davi
d
va
n
der Spo
e
l
Renamed
some fi
l
es in a roundabout way to
a
dhere to
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David van der
S
poel
Remove
d
average
.
c,
t
h
at funct
i
ona
l
ity is now in g_analyze
.
commit
|
commitdiff
|
tree
2010-06-10
David van
der Spoel
F
i
x
e
d st
r
ange typ
o
i
n
gmx_
d
ih
.
c
commit
|
commitdiff
|
tree
2010-06-06
Dav
i
d v
a
n der
Spoel
M
o
v
ed wa
r
ni
n
g me
s
sage in add_at
o
mtyp
e
t
o
b
e p
r
inted
.
.
.
commit
|
commitdiff
|
tree
2010-06-03
David
van der
Spo
e
l
Ma
d
e x2to
p
(very)
s
l
i
g
h
tly functi
o
na
l
again
.
Still
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
Da
v
id
v
an der Spo
e
l
Changed error message for settle problems, such th
a
t
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van der Spoel
Added explicit angle in
A
CE declaration
i
n gromac
s
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
Davi
d
va
n
de
r
Spoel
Fixed type
in gm
x
_morph
.
c:
e
f
T
RO -> efTRX whi
c
h lead
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
Dav
i
d
v
a
n der Spoel
Fix
e
d
bug 396
.
I
n
fac
t
it wa
s
already
f
ixed partly
.
commit
|
commitdiff
|
tree
2010-06-02
D
a
vid v
a
n der Spoel
Fixed bug
401
b
y
implemen
t
in
g
the proposed
p
a
t
c
h th
a
t
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van der
S
poel
Fixe
d
bu
g
381 by
a
d
d
in
g
the num
b
e
r
of the first atom
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
D
a
v
id van de
r
Spoel
F
i
x
e
d bug 349
.
Th
e
f
i
le made with the -vis o
p
tion has
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
Da
v
i
d van der S
p
oel
M
e
rge br
a
nch 'master' of git
.
groma
c
s
.
org:gromac
s
commit
|
commitdiff
|
tree
2010-06-02
David va
n
d
e
r Spoel
Removed option CAN_D
T
from g_msd, since it
cannot
handle
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David
v
an der
S
poel
Inc
r
eased buffer size
for reading in a whole fil
e
a
t
.
.
.
commit
|
commitdiff
|
tree
2010-05-25
David van der Spoel
M
e
rge branch 'mast
e
r' of git
.
g
romacs
.
org:g
r
oma
c
s
commit
|
commitdiff
|
tree
2010-05-25
David van de
r
Spoel
Added
on
e
m
o
re!
commit
|
commitdiff
|
tree
2010-05-24
David
van der Spoel
Removed C++ style comments in m
d
ru
n
.
commit
|
commitdiff
|
tree
2010-05-21
David van de
r
Spoel
Fixed c
o
mpilation
w
arni
n
gs and removed
s
puri
o
us
C+
.
.
.
commit
|
commitdiff
|
tree
2010-05-21
David van der Spoel
Adde
d
1
commit
|
commitdiff
|
tree
2010-05-20
David v
a
n de
r
Spoel
Made
g
_
analyze co
m
pil
e
again, but ot li
n
k
yet
.
commit
|
commitdiff
|
tree
2010-05-19
David van der Spoel
Merge
branch '
m
as
t
e
r'
o
f
g
it
.
gr
o
m
a
cs
.
org:grom
a
cs
commit
|
commitdiff
|
tree
2010-05-19
Da
v
id va
n
der
S
poel
Added
c
heck in read_pdb
for existen
c
e of
t
_resinf
o
.
.
.
commit
|
commitdiff
|
tree
2010-05-18
Dav
i
d v
a
n de
r
Spoel
Added a
cool quote
,
and remove
d
two comma's
i
n
o
penmp
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
D
avid van d
e
r Spoel
Merge br
a
nch
'm
a
s
ter' of g
i
t
.
gro
m
acs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-05-16
David v
a
n de
r
Spoel
F
i
xed sc
a
tter
i
n
g
funct
i
on co
d
e
in
g
_rdf
.
A new file
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
Davi
d
van der Spo
e
l
A
d
d
e
d mul
t
i
r
e
gressi
o
n analys
i
s to g_analyz
e
.
See
info
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
D
avid v
a
n der Spoel
Fixed compilation issue in geminate
.
c
d
ue
t
o non-
d
efine
d
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
Davi
d
van der Spoel
M
e
rge branch 'm
a
ster' o
f
git@g
i
t
.
gromacs
.
or
g
:g
r
o
m
acs
commit
|
commitdiff
|
tree
2010-05-12
D
avid van der Spoel
Merge bran
c
h
'mas
t
e
r'
of git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-05-12
David
v
an der Spoel
D
el
t
ed
t
wo more superfl
u
ous file
s
commit
|
commitdiff
|
tree
2010-05-11
David van
der
Spoel
Cleaned
u
p
in to
p
d
i
r
e
ctory
.
Move
d
a fe
w
ol
d
itp fil
e
s
.
.
.
commit
|
commitdiff
|
tree
2010-05-11
Da
v
id van der S
p
oe
l
Moved
phosph
a
te files into gmx
.
f
f
dire
c
tory
.
commit
|
commitdiff
|
tree
2010-05-11
David
v
an
d
e
r
Spoel
Mo
v
ed prop
a
n
ol itp file
t
op oplsaa
.
f
f, remov
e
d two
.
.
.
commit
|
commitdiff
|
tree
2010-05-02
D
a
vid van der Spoel
Mer
g
e bran
c
h
'
mast
e
r' o
f
git
@
g
it
.
gromac
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-04-30
David van
de
r
Spoel
Added one
commit
|
commitdiff
|
tree
2010-04-26
Dav
i
d van der Spoel
M
a
de histogrammi
n
g slightly more
f
lexibl
e
.
Used in
.
.
.
commit
|
commitdiff
|
tree
2010-04-12
D
avid van
d
er Spoel
Merge br
a
n
c
h 'master'
o
f git@git
.
gromacs
.
org:gromac
s
commit
|
commitdiff
|
tree
2010-04-12
D
avid van
d
er Spoel
C
hange
d
th
e
output of topology files t
o
incl
u
de the
.
.
.
commit
|
commitdiff
|
tree
2010-04-06
David van der Spoel
M
erge bra
n
ch 'mast
e
r
'
of
g
it@g
i
t
.
gr
o
ma
c
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-04-06
David van der Spoe
l
A
d
ded stateme
n
t to s
e
t rtp to N
U
LL
.
commit
|
commitdiff
|
tree
2010-04-06
David van
d
er Spoel
Revert "Added argument
rtpname
t
o t
_
atoms_set_resinfo
.
.
.
commit
|
commitdiff
|
tree
2010-04-06
David van der
S
p
oel
A
d
ded argument
rtpname to t_
a
tom
s
_set
_
resinfo to avoid
.
.
.
commit
|
commitdiff
|
tree
2010-04-04
David van der Sp
o
el
Adde
d
o
n
e
.
commit
|
commitdiff
|
tree
2010-04-04
David va
n
d
e
r Sp
o
el
Merge b
r
a
n
ch '
m
as
t
er' o
f
git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-03-31
David v
a
n
d
er
S
poe
l
Ad
d
ed one
commit
|
commitdiff
|
tree
2010-03-12
David van d
e
r Spo
e
l
M
e
r
ge branc
h
'mas
t
e
r' of git
.
g
romacs
.
o
r
g
:gromacs
commit
|
commitdiff
|
tree
2010-03-12
Davi
d
van d
e
r
Spoe
l
Added flush aft
e
r
w
ritin
g
to debug file
commit
|
commitdiff
|
tree
2010-03-11
Dav
i
d van der
S
poe
l
Aded function copy_t_atoms, upd
a
ted func
t
ion add_t_a
t
oms
.
.
.
commit
|
commitdiff
|
tree
2010-03-10
D
a
vid van der S
p
o
el
Merge bra
n
ch 'master' of git@git
.
gromacs
.
o
rg:g
r
om
a
cs
commit
|
commitdiff
|
tree
2010-03-10
Da
v
id van der Spoel
Added
r
out
i
ne
add_t_atoms to in
c
re
a
se
t
he
l
e
ngt
h
of
.
.
.
commit
|
commitdiff
|
tree
2010-02-15
D
avid van
d
er Spoel
U
pdated
commit
|
commitdiff
|
tree
2010-02-14
David van der
Sp
o
el
Ad
d
ed function to increase the a
r
r
a
y sizes
in a t_a
t
oms
.
.
.
commit
|
commitdiff
|
tree
2010-02-13
D
a
vid van
der Spoe
l
Replace
d
some st
r
cpy by
strncpy to avoid ove
r
flows
.
commit
|
commitdiff
|
tree
2010-02-09
D
a
vid van der Spoel
Me
r
ge b
r
anch 'mas
t
er' of git
@
git
.
gromac
s
.
org:gromacs
commit
|
commitdiff
|
tree
next