Hello Everyone,<br>
Can anyone explain me how g_dipoles exactly work?<br>
I am just briefly explaining what I did.<br>
a) I took the whole trajectory and tried to find dipole moment, -->full.xvg (This is with option -o)<br>
b)then i divided the whole trajectory into two parts and tried to find
the dipole moment, first half-->fh.xvg and second half sh.xvg.<br>
Obviously fh.xvg and sh.xvg combined is equal to full.xvg.<br>
<br>
But, when i use option -a in g_dipoles, and tried to find <Mu>^2
- <Mu^2> for the whole trajectory, the n umbers I found are
different for the trajectory when divided into two parts. <br>
<br>
-------------------<br>
g_dipoles -f full.gro -s dppc.tpr -o 1 -a 2 -mu 2.273 -mumax 5.0 -epsilonRF 78.5<br>
g_dipoles -f firsthalf.gro -s dppc.tpr -o 11 -a 22 -mu 2.273 -mumax 5.0 -epsilonRF 78.5<br>
g_dipoles -f secondhalf.gro -s dppc.tpr -o 111 -a 222 -mu 2.273 -mumax 5.0 -epsilonRF 78.5<br clear="all">-------------------------------------<br>
<br>
In other words, concatenating 11 and 111 gives me 1.xvg, but not with 22 and 222......<br>
How does Gromacs calculate <Mu>^2 and <Mu^2>......<br>
Thanks in advance,<br>
Viswam.<br>
<br>
<br>
<br>-- <br>Viswanadham Sridhara,<br>Graduate Research Assistant,<br>Old Dominion University, "VIRGINIA".<br>