On Wed, 2011-03-30 at 20:23 +0200, David van der Spoel wrote:
On 2011-03-30 20.16, Nilesh Dhumal wrote:
Thanks.
How can I take average.
summing up and dividing by the number of sims.
How much long I should run the simulation.
until the average converges.
Nilesh
On Wed, March
On 2011-03-31 09.25, Dommert Florian wrote:
On Wed, 2011-03-30 at 20:23 +0200, David van der Spoel wrote:
On 2011-03-30 20.16, Nilesh Dhumal wrote:
Thanks.
How can I take average.
summing up and dividing by the number of sims.
How much long I should run the simulation.
until the average
On Thu, 2011-03-31 at 10:39 +0200, David van der Spoel wrote:
On 2011-03-31 09.25, Dommert Florian wrote:
On Wed, 2011-03-30 at 20:23 +0200, David van der Spoel wrote:
On 2011-03-30 20.16, Nilesh Dhumal wrote:
Thanks.
How can I take average.
summing up and dividing by the number of
Thanks Flo for detail reply.
Is it possible to put PBC off during calculation of dipole moment
autocorrelation function.
I will run the simulation for 50ns ans try to save trajectroy of 0.02ps.
Thanks
NIlesh
Nilesh
On Thu, March 31, 2011 5:38 am, Dommert Florian wrote:
On Thu, 2011-03-31 at
On Thu, 2011-03-31 at 08:53 -0400, Nilesh Dhumal wrote:
Thanks Flo for detail reply.
Is it possible to put PBC off during calculation of dipole moment
autocorrelation function.
No, thats the problem, because the volume of the system will increase
and dipole density will decrease, this not
Hello,
I am trying to calculate the dipole moment autocorrelation
function for my system (ionic liquid). I am using gromacs 4.0.7 version.
I run the simulation for 4 ns. I run the following command to calculate
the dipole moment autocorrelation function
g_dipoles -f water.trr -s water.tpr
On 2011-03-30 18.54, Nilesh Dhumal wrote:
Hello,
I am trying to calculate the dipole moment autocorrelation
function for my system (ionic liquid). I am using gromacs 4.0.7 version.
I run the simulation for 4 ns. I run the following command to calculate
the dipole moment autocorrelation
Thanks.
How can I take average.
How much long I should run the simulation.
Nilesh
On Wed, March 30, 2011 12:59 pm, David van der Spoel wrote:
On 2011-03-30 18.54, Nilesh Dhumal wrote:
Hello,
I am trying to calculate the dipole moment autocorrelation
function for my system (ionic liquid).
On 2011-03-30 20.16, Nilesh Dhumal wrote:
Thanks.
How can I take average.
summing up and dividing by the number of sims.
How much long I should run the simulation.
until the average converges.
Nilesh
On Wed, March 30, 2011 12:59 pm, David van der Spoel wrote:
On 2011-03-30 18.54, Nilesh
Hello,
I am trying to calculate the non normalized dipole moment autocorrelation
function for water. I am using flexible spc water model
(define=-DFLEX_SPC). I am using gromacs 4.0.7 version.
I run the simulation for 4 ns. I run the following command to calculate
the dipole moment
Hello,
I am trying to calculate the non normalized dipole moment autocorrelation
function for water. I am using flexible spc water model
(define=-DFLEX_SPC). I am using gromacs 4.0.7 version.
I run the simulation for 4 ns. I run the following command to calculate
the dipole moment
Hello,
I am trying to calculate the non normalized dipole moment autocorrelation
function for water. I am using flexible spc water model
(define=-DFLEX_SPC). I am using gromacs 4.0.7 version.
I run the simulation for 4 ns. I run the following command to calculate
the dipole moment
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