<br>Just found my mistake, I am extracting velocities once in 100
frames I gather the co-ordinates of the atoms in the simulation, and
for calculating mean square displacement, one needs the co-ordinates,
while the g_velacc function obviously needs velocities.<br>
Please ignore my last email..........<br>
<br>---------- Forwarded message ----------<br><span class="gmail_quote">From: <b class="gmail_sendername">Viswanadham Sridhara</b> <<a href="mailto:muta.mestri@gmail.com">muta.mestri@gmail.com</a>><br>Date: Dec 29, 2005 5:39 AM
<br>Subject: problem with g_velacc<br>To: Discussion list for GROMACS users <<a href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a>><br><br></span>Hi everyone,<br>
I am trying to find velocity autocorrelation function using g_velacc function.<br>
When i give g_velacc -f *.trr -s *.tpr -o 1.xvg, it is reading once
every 100 frames, but when i try to calculate density using g_density
then it is reading every frame. I checked with g_msd and it works well
too.........<br>
The original file has 400 frames, and g_velacc is reading only 4
frames, I think it should read half of the trajectory which should be
200 frames.<br>
Please correct me if i am wrong.....Am I doing something wrong here?<br>
Thanks,<br>
Vissu.<br clear="all"><span class="sg"><br>-- <br>Viswanadham Sridhara,<br>Graduate Research Assistant,<br>Old Dominion University, "VIRGINIA".<br>
</span><br clear="all"><br>-- <br>Viswanadham Sridhara,<br>Graduate Research Assistant,<br>Old Dominion University, "VIRGINIA".<br>