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
Merge "Removing outdated vsite comment" into release-4-6
2012-01-14
Mark Abraham
Merge
"
R
emov
i
ng
outdated vsite
comment" into
r
elease-4-6
commit
|
commitdiff
|
tree
2012-01-09
Mar
k
Abra
h
am
Fixed MSVC compi
l
ing
with plug-in support
commit
|
commitdiff
|
tree
2012-01-09
M
a
rk Abraha
m
Fi
x
e
d
use of _snprintf_s with MSVC
commit
|
commitdiff
|
tree
2012-01-07
Mark Abraham
Made use of V
M
D
pl
u
g
i
ns more robust
commit
|
commitdiff
|
tree
2011-12-14
Mark Abraham
Re-fixed static link
i
ng of maths librarie
s
under UNIX
commit
|
commitdiff
|
tree
2011-12-13
Mar
k
A
b
raham
Conv
e
rted macro usage for rea
d
ability
commit
|
commitdiff
|
tree
2011-12-13
Ma
r
k Abraham
Relaxed
s
ome assumptions
about trajectory times
commit
|
commitdiff
|
tree
2011-12-12
Mark Abraham
Fixed mac
r
o
s
tha
t
en
d
ed in semicolons
commit
|
commitdiff
|
tree
2011-11-25
Mark Abraham
Ch
a
nged cryptic
variable name
s
commit
|
commitdiff
|
tree
2011-11-24
M
a
rk Abraham
Only analyse
angle tr
a
ns
i
ti
o
n
s
for dihedral angles
commit
|
commitdiff
|
tree
2011-11-24
Mark Abraham
Added prote
c
t
ive preprocessor directive
s
commit
|
commitdiff
|
tree
2011-11-23
M
a
r
k Abrah
a
m
Fi
x
ed g_angle -
f
-or to copy
t
i
m
es from -f to
-
or
commit
|
commitdiff
|
tree
2011-11-02
Mar
k
Abr
a
ham
Fix for GB,
d
oub
l
e, SSE
2
and optimi
z
e
d kerne
l
s
commit
|
commitdiff
|
tree
2011-11-01
Mark Abraham
Tri
g
ger correc
t
k
e
r
nels
u
nder Cygwi
n
commit
|
commitdiff
|
tree
2011-10-27
M
ark Abr
a
ham
Ma
d
e reading of
bin
a
ry matrices more rob
u
st
commit
|
commitdiff
|
tree
2011-10-19
M
ark Abr
a
h
am
Correc
t
e
d c
h
arge
o
f
CHARMM zinc
i
on to +2
commit
|
commitdiff
|
tree
2011-10-13
Ma
r
k
Abraham
Changed def
a
ult
v
alu
e
f
or g_anaeig -last to -1
commit
|
commitdiff
|
tree
2011-10-06
Mark Ab
r
aham
Remov
e
d er
r
oneous use o
f
MASSV on BlueGene
commit
|
commitdiff
|
tree
2011-10-06
M
ark
Abraham
F
i
xes fo
r
GB
k
ernel
commit
|
commitdiff
|
tree
2011-09-30
M
a
rk Abraham
Removed d
u
plicate C
M
ake fu
n
ctionality
commit
|
commitdiff
|
tree
2011-09-27
Mark Abr
a
h
am
Added tip for co
n
verting
.
x
p
m to somet
h
ing useful
commit
|
commitdiff
|
tree
2011-09-27
Mark Abraham
Remo
v
ed autotools a
n
d
references to them
.
commit
|
commitdiff
|
tree
2011-09-26
Mark Abraham
Dr
o
pped
some hin
t
s in
t
he documentation
commit
|
commitdiff
|
tree
2011-09-26
M
a
rk
A
bra
h
am
Removed
CMake warning
f
o
r recent
OpenMP
I
v
ersions
commit
|
commitdiff
|
tree
2011-09-23
Mark Ab
r
aham
Minor house
-
keeping
commit
|
commitdiff
|
tree
2011-09-15
Mark Ab
r
aham
Fix trjconv -sub
commit
|
commitdiff
|
tree
2011-09-15
Ma
r
k Abraham
Warning about trj
c
onv -
s
ub needing many f
i
l
e
s
o
p
en
commit
|
commitdiff
|
tree
2011-09-15
Mark Abr
a
ham
g_sham -mdata is
a
n
inp
u
t file, not output f
i
le
commit
|
commitdiff
|
tree
2011-09-14
Mar
k
Abr
a
h
am
For
m
a
t
warn
i
n
g
better
commit
|
commitdiff
|
tree
2011-09-13
Mark Abr
a
h
a
m
Fix
p
db2gmx -
d
e
b
ug a
n
d
.
hdb files
commit
|
commitdiff
|
tree
2011-09-13
Mark Abraham
Fix
f
or CMake finding
LA
P
ACK
commit
|
commitdiff
|
tree
2011-09-13
M
ark
A
b
r
aham
A
dded ACE and
CT3
to CHARMM27 amino
a
cids
.
rtp
commit
|
commitdiff
|
tree
2011-09-13
Ma
r
k Abraham
Fixed
charg
e
g
roups of C
H
ARM
M
27 DN
A
/RNA termin
a
l
H
commit
|
commitdiff
|
tree
2011-09-13
Mark
Abraham
Fixes for CM
a
ke
f
inding FORTRAN
l
ibrary n
a
mes
o
n PO
W
ER
6
commit
|
commitdiff
|
tree
2011-09-06
Mark Abra
h
am
Fix bug with large ints without M
P
I_IN_P
L
ACE
commit
|
commitdiff
|
tree
2011-09-01
Mark Abr
a
h
am
Made grompp note
a
b
o
u
t no
n
-z
e
ro charge more
useful
commit
|
commitdiff
|
tree
2011-09-01
M
ark Abraham
Re-impleme
n
ted gener
a
ting default pr
o
tein index groups
commit
|
commitdiff
|
tree
2011-09-01
Mark Abr
a
ham
A
d
j
usted construction of de
f
ault
index
g
roups
commit
|
commitdiff
|
tree
2011-09-01
Mark A
b
r
a
ham
Fixed comment
commit
|
commitdiff
|
tree
2011-08-23
Ma
r
k Abraham
F
ixe
d
g_disre derefere
n
cing cr
commit
|
commitdiff
|
tree
2011-08-23
Mark Abraha
m
Typ
o
fix
commit
|
commitdiff
|
tree
2011-08-19
M
a
rk Abraham
Exp
l
a
i
n
e
d
terminal residues an
d
AMBER in
pdb2gmx -
h
commit
|
commitdiff
|
tree
2011-08-16
Mark Abraham
M
a
de free
energy perturbat
i
on work wit
h
CMAP
commit
|
commitdiff
|
tree
2011-08-03
Ma
r
k Abr
a
ham
Fixed output bug i
n
de
m
ux
.
pl
commit
|
commitdiff
|
tree
2011-07-17
Mark A
b
raham
S
t
r
e
amlin
e
d s
m
all part of pd
b
2gmx
commit
|
commitdiff
|
tree
2011-07-15
Ma
r
k Abraham
Read
i
ng a
.
g
96 trajectory
n
ow cause
s
fa
t
al error
commit
|
commitdiff
|
tree
2011-07-11
Mark A
b
raham
Fix som
e
identifier
n
aming iss
u
es in
last
commit
commit
|
commitdiff
|
tree
2011-07-11
Mark Ab
r
a
ham
Avoided some integer o
v
erflows
commit
|
commitdiff
|
tree
2011-07-08
M
ark Abra
h
am
Clarified use
of
OPLS/AA zw
i
tteri
o
n
t
ermini
commit
|
commitdiff
|
tree
2011-07-08
M
ark Abrah
a
m
Fixed improper fi
l
e
close wi
t
h GB and mdru
n
-debug
commit
|
commitdiff
|
tree
2011-07-08
Mark
A
b
r
a
ha
m
Ma
d
e
p
db2gmx er
r
o
r message less cry
p
tic
commit
|
commitdiff
|
tree
2011-06-29
Mark
A
braham
R
e
vert
"
dr
a
ft"
commit
|
commitdiff
|
tree
2011-06-29
Mark Abraha
m
Improved error message an
d
doc
u
mentation
commit
|
commitdiff
|
tree
2011-06-29
Ma
r
k
A
braham
d
raf
t
commit
|
commitdiff
|
tree
2011-06-21
Mark Ab
r
aham
Expanded LINCS warning tex
t
commit
|
commitdiff
|
tree
2011-06-07
Mark Abraham
Fix
e
d
s
pell
i
ng of repr
o
d
u
cibl
e
commit
|
commitdiff
|
tree
2011-05-11
Mark Abraham
Added refer
e
nce
t
o
g
_
s
as -h
commit
|
commitdiff
|
tree
2011-05-11
Mark Abraham
Cleaned up g_sa
s
help
text
commit
|
commitdiff
|
tree
2011-05-09
Mark Abraham
A
dded hin
t
about calling trjconv more tha
n
o
n
ce
commit
|
commitdiff
|
tree
2011-05-09
Mark Abr
a
ham
Spaced out
paragraphs in trjc
o
n
v h
e
lp
commit
|
commitdiff
|
tree
2011-05-02
Mark A
b
raham
Removed duplic
a
te definition
o
f md_print_wa
r
n
i
ng
(
)
commit
|
commitdiff
|
tree
2011-05-01
Mark Abraham
Fixe
d
d
e
scription
of
.
mdp option
t
o "h
-
bonds"
commit
|
commitdiff
|
tree
2011-04-14
Mark Ab
r
aham
Rem
o
v
e
d
unnecess
a
r
y #includes
commit
|
commitdiff
|
tree
2011-04-14
Ma
r
k
Abrah
a
m
Delete
d
duplicated code
commit
|
commitdiff
|
tree
2011-04-14
Mark Ab
r
aham
Moved
various su
p
port functions
for do_md
into mdlib
commit
|
commitdiff
|
tree
2011-04-14
Mark Abr
a
ham
Moved iterate
d
-
con
s
traints co
d
e i
n
to mdli
b
commit
|
commitdiff
|
tree
2011-04-14
Mark Abra
h
a
m
Moved
h
eu
r
isti
c
neig
h
bor-list co
d
e into m
d
li
b
commit
|
commitdiff
|
tree
2011-04-14
M
ar
k
Abraham
Fixed code
d
uplic
a
tion
commit
|
commitdiff
|
tree
2011-04-14
M
ark Abra
h
a
m
Fi
x
ed hea
d
er #
i
f
n
d
ef te
s
t
commit
|
commitdiff
|
tree
2011-03-30
Mark
A
bra
h
am
Removed useless con
s
t q
u
alifier
commit
|
commitdiff
|
tree
2011-03-30
Mark Ab
r
a
ham
Suppressed Cygwin C-onl
y
c
o
mpiler warn
i
ng
s
commit
|
commitdiff
|
tree
2011-03-26
Mark Abraham
Fixed g_clust
e
r
logic error
commit
|
commitdiff
|
tree
2011-03-26
M
a
r
k
Abraham
Made gm
x
_rmpbc_t ob
j
ect functions
n
ot segfault
commit
|
commitdiff
|
tree
2011-03-26
Mark Abraham
Fixed matio
.
c sfree() that made DvdS
cry
.
commit
|
commitdiff
|
tree
2011-03-08
Mark Abraham
Ad
d
e
d
grompp note ab
o
ut avoiding zero-step EM
commit
|
commitdiff
|
tree
2011-02-16
Mark
A
bra
h
am
C
larified source of
g_rmsf refe
r
ence fram
e
commit
|
commitdiff
|
tree
2011-02-13
Mark
Abraham
Added workaround f
o
r F_GB13 duplicates
commit
|
commitdiff
|
tree
2011-02-13
Mark Abraham
Fixed erroneous f
l
o
a
ting-point comparison
commit
|
commitdiff
|
tree
2011-02-12
Mar
k
Abrah
a
m
Added note about
doing repeat invo
c
ati
o
ns of gen
b
ox
commit
|
commitdiff
|
tree
2011-02-11
M
a
rk Abraham
Remove
d
a
n
c
i
e
n
t
CVS tag li
n
e
s
commit
|
commitdiff
|
tree
2011-02-11
Mark
Abrah
a
m
U
s
ed some spac
i
ng to
m
ake code readable
commit
|
commitdiff
|
tree
2011-02-11
Mark Abraham
Used symbo
l
ic constant
m
o
re consisten
t
ly
commit
|
commitdiff
|
tree
2011-02-11
Mark
A
braham
Made the "mult
i
ple settles" fatal error more hel
p
ful
commit
|
commitdiff
|
tree
2011-02-02
Ma
r
k
Abr
a
ham
Fi
x
ed min
o
r issue
w
i
th
r
e
p
l
ica
e
xchange
commit
|
commitdiff
|
tree
2011-01-28
Mark Abrah
a
m
Added forgo
t
ten
f
ile
commit
|
commitdiff
|
tree
2011-01-28
Mar
k
Abraha
m
Turned g_optio
n
s into a normal GROMACS to
o
l
commit
|
commitdiff
|
tree
2011-01-28
Mar
k
Abrah
a
m
Rename
d
sr
c
/
tools/options
.
c
commit
|
commitdiff
|
tree
2011-01-28
M
ark Abraham
Im
p
roved grompp documentation
commit
|
commitdiff
|
tree
2011-01-25
Ma
r
k Abrah
a
m
Improved genion
-h
commit
|
commitdiff
|
tree
2011-01-25
M
ark Abraha
m
Relocat
e
d
some
t
_
matr
i
x d
o
cum
e
ntat
i
on
commit
|
commitdiff
|
tree
2011-01-25
Mark A
b
raham
Imp
r
oved
do_dssp
-ssdump output
commit
|
commitdiff
|
tree
2011-01-25
Ma
r
k Abraham
Improved
d
o_d
s
sp -sc output
commit
|
commitdiff
|
tree
2011-01-23
M
a
rk Abraham
Remove g_highway from
l
ist
o
f program
s
commit
|
commitdiff
|
tree
2011-01-23
Mark Abraham
I
m
p
r
oved conversi
o
n
of documentation to LaTeX
commit
|
commitdiff
|
tree
2011-01-23
Mark Abr
a
h
a
m
Improved co
n
sistency of text style usag
e
commit
|
commitdiff
|
tree
2011-01-23
Mark
Abraham
Minor wording fixes
commit
|
commitdiff
|
tree
2011-01-23
Mark Ab
r
aham
Mo
v
ed optio
n
s
.
c
t
o
tools subd
i
r
commit
|
commitdiff
|
tree
2011-01-23
Mar
k
A
braham
cmake: added bac
k
gsl
s
upport (GMX
_
GSL, disabled by
.
.
.
commit
|
commitdiff
|
tree
2011-01-20
Ma
r
k A
b
raham
Add
e
d NHE
t
o O
P
LS/AA pdb2gmx hydrogen databa
s
e
commit
|
commitdiff
|
tree
2011-01-20
Mark Abraham
Made
g
mxdump error
m
ess
a
ge clearer
.
commit
|
commitdiff
|
tree
next