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Add mindist output file check
2018-09-27
Pau
l
Bauer
Add mindist o
u
tput file check
commit
|
commitdiff
|
tree
2018-08-23
Paul Bauer
Update t
o
prep
a
re for 2018
.
4 po
i
nt rel
e
ase
commit
|
commitdiff
|
tree
2018-08-23
Paul Bauer
Ver
s
ion 2
0
18
.
3
commit
|
commitdiff
|
tree
2018-08-22
Pa
u
l Bau
e
r
Fix trjc
o
nv when
r
u
nning witho
u
t
a
s
t
ru
c
ture file
commit
|
commitdiff
|
tree
2018-08-01
P
aul B
a
uer
Fix -skip
o
pti
o
n for
g
mx rms
commit
|
commitdiff
|
tree
2018-07-30
Paul
Bauer
Fix bfactor outpu
t
commit
|
commitdiff
|
tree
2018-06-08
Paul Ba
u
er
F
i
x g
m
x solv
a
te
w
i
th multiple solvent
m
olecule
t
y
pes
commit
|
commitdiff
|
tree
2018-06-06
Paul Bauer
Fix
PQR file output
commit
|
commitdiff
|
tree
2018-05-30
Paul
B
auer
Disallow use of empty bo
x
info
r
ma
t
ion in solvent fil
e
s
commit
|
commitdiff
|
tree
2018-04-18
P
aul B
a
uer
Remove obsolet
e
variabl
e
prec gro file
o
ut
p
ut
commit
|
commitdiff
|
tree
2018-01-04
P
a
ul
B
a
u
er
F
i
x gmx msd when usi
n
g COM removal and
m
ole
c
ules
commit
|
commitdiff
|
tree
2018-01-03
Paul Bauer
C
orrect dihe
d
ra
l
res
t
rain
t
section in
M
anual
commit
|
commitdiff
|
tree
2017-12-14
Paul Bauer
Re
m
ov
e
PBC bef
o
re g
e
nerating TPR wit
h
group schem
e
commit
|
commitdiff
|
tree
2017-12-11
Paul Bauer
Fewer messages wh
e
n -cpi
f
ile is not present
commit
|
commitdiff
|
tree
2017-12-11
P
aul Bauer
Disallow combination of PME
-
user and
v
erlet cutoff
commit
|
commitdiff
|
tree
2017-12-08
Paul Bauer
A
dd inform
a
tion regarding xlc compiler
commit
|
commitdiff
|
tree
2017-11-27
Paul Bauer
Add GPU
t
a
sk information
t
o
us
e
r-guide
commit
|
commitdiff
|
tree
2017-11-21
Pa
u
l Bauer
Fir
s
t
gen
e
r
a
l ad
d
itions
t
o the documentation
commit
|
commitdiff
|
tree
2017-11-01
Paul Bauer
Small change to La
T
eX manual gene
r
a
tion
commit
|
commitdiff
|
tree
2017-11-01
Paul Ba
u
er
Fixing miss
i
ng r
e
ferenc
e
s in web d
o
c
u
mentation
commit
|
commitdiff
|
tree
2017-10-11
Paul Baue
r
Change to modules for build of web
d
o
cumentat
i
on
commit
|
commitdiff
|
tree