lammps lammps wrote:
Yes,
However, what does the data in axis1.dat, axis2.dat, axis3.dat and
moi.dat mean?
Should I put the center-of-mass of the molecule in the origin when using
the g_principal command?
It seems that the inertia is calculated relative to the origin. May be
my underst
Yes,
However, what does the data in axis1.dat, axis2.dat, axis3.dat and moi.dat
mean?
Should I put the center-of-mass of the molecule in the origin when using the
g_principal command?
It seems that the inertia is calculated relative to the origin. May be my
understanding wrong.
--
wade
--
gmx-
lammps lammps wrote:
Not R_x, R_y, and R_z.
What I want to obtain are the three three principal moments of the
ellipsoidal macromolecule.
They are different quantities.
Then isn't g_principal the more appropriate tool, rather than g_gyrate?
-Justin
2011/5/10 Erik Marklund mailt
Not R_x, R_y, and R_z.
What I want to obtain are the three three principal moments of the
ellipsoidal macromolecule.
They are different quantities.
2011/5/10 Erik Marklund
> Mark Abraham skrev 2011-05-10 12.31:
>
> On 10/05/2011 8:23 PM, lammps lammps wrote:
>>
>>> Hi,
>>> I want to study
Mark Abraham skrev 2011-05-10 12.31:
On 10/05/2011 8:23 PM, lammps lammps wrote:
Hi,
I want to study the shape change of a macromolecule which seems like
a ellipsoid. So, I need obtain the three principal moments of the
molecules.
Is the command of g_gyrate helpful for me? The sum of the thre
Hi,
BioVEC is a tool for visualizing molecular dynamics simulation data while
allowing coarse-grained residues to berendered as ellipsoids.
http://www.phas.ubc.ca/~steve/BioVEC/BioVECindex.html
2011/5/10 Mark Abraham
> On 10/05/2011 8:23 PM, lammps lammps wrote:
>
>> Hi,
>> I want to study the
On 10/05/2011 8:23 PM, lammps lammps wrote:
Hi,
I want to study the shape change of a macromolecule which seems like a
ellipsoid. So, I need obtain the three principal moments of the
molecules.
Is the command of g_gyrate helpful for me? The sum of the three
principal moments should be equal t
Hi,
I want to study the shape change of a macromolecule which seems like a
ellipsoid. So, I need obtain the three principal moments of the molecules.
Is the command of g_gyrate helpful for me? The sum of the three principal
moments should be equal to the . However, I used the command g_gyrate
-
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