Hello All
We have tried to calculate the slab averaged charge density by adding
up all the partial charges and dividing the sum by the slab volume.
The charge density profile along the z axis for a single snapshot of a
trajectory with our method was compared with the profile obtained from
the g_po
Hello All
We have been trying to get the charge densities from the trajectory by
using our in-house matlab code, which basically the same as a part of
gmx_potential.c .
z = x0[index[n][i]][axis];
if (z < 0)
z += box[axis][axis];
if (z > box[axis][axi
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-Original Message-
From: [EMAIL PROTECTED]
[mailto:[EMAIL PROTECTED] On Behalf Of David van der Spoel
Sent: Saturday, September 01, 2007 4:54 PM
To: Discussion list for GROMACS users
Subject: Re: [gmx-users] ch
Mu Yuguang (Dr) wrote:
No, net charge density estimated from experimental data.
what does it mean, how is it measured?
you can have nuclear charge minus electron density, but this is not very
accurate.
--
David van der Spoel, Ph.D.
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsal
No, net charge density estimated from experimental data.
Best regards
Yuguang
-Original Message-
From: [EMAIL PROTECTED]
[mailto:[EMAIL PROTECTED] On Behalf Of David van der Spoel
Sent: Saturday, September 01, 2007 4:49 PM
To: Discussion list for GROMACS users
Subject: Re: [gmx-users
Mu Yuguang (Dr) wrote:
Dear all,
How to estimate the charge density of a lipid , the reason we want to do
is that we try a model system to mimic the lipid environment.
It seems out of GROMACS discussion range, but I believe many Gromacs
users do lipid simulations.
do you mean electron dens
Dear all,
How to estimate the charge density of a lipid , the reason we want to do
is that we try a model system to mimic the lipid environment.
It seems out of GROMACS discussion range, but I believe many Gromacs
users do lipid simulations.
Best regards
Yuguang
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