Dear All,
I tried to use g_clustsize_d program for estimation of temperature of
cluster/nanodroplet but the temperature output file is empty. Could you
comment where is the problem?
Please note that I can get Temperature of system using g_energy_d but I'm
interest to know cooling effect of
On Mon, Apr 8, 2013 at 9:01 AM, Rasoul Nasiri nasiri1...@gmail.com wrote:
Dear All,
I tried to use g_clustsize_d program for estimation of temperature of
cluster/nanodroplet but the temperature output file is empty. Could you
comment where is the problem?
Not without seeing your command
Bellow is my command which I used:
g_clustsize_d -f traj.xtc -s topol.tpr -n n.ndx -nc nclust.xvg -mc maxclust
.xvg -ac avclust.xvg -mcn maxclust.ndx -cut 0.516 -temp Tempe.xvg
Rasoul
On Mon, Apr 8, 2013 at 2:04 PM, Justin Lemkul jalem...@vt.edu wrote:
On Mon, Apr 8, 2013 at 9:01 AM, Rasoul
On Mon, Apr 8, 2013 at 9:08 AM, Rasoul Nasiri nasiri1...@gmail.com wrote:
Bellow is my command which I used:
g_clustsize_d -f traj.xtc -s topol.tpr -n n.ndx -nc nclust.xvg -mc
maxclust
.xvg -ac avclust.xvg -mcn maxclust.ndx -cut 0.516 -temp Tempe.xvg
Then it is exactly what I said.
Justin,
Thanks for your comment.
Instead of .xtc, I just used .trr in which nstvout isn’t zero. I'm still
encountering to empty file for temperature.
Rasoul
On Mon, Apr 8, 2013 at 2:10 PM, Justin Lemkul jalem...@vt.edu wrote:
On Mon, Apr 8, 2013 at 9:08 AM, Rasoul Nasiri nasiri1...@gmail.com
On Mon, Apr 8, 2013 at 9:24 AM, Rasoul Nasiri nasiri1...@gmail.com wrote:
Justin,
Thanks for your comment.
Instead of .xtc, I just used .trr in which nstvout isn’t zero. I'm still
encountering to empty file for temperature.
Can you please provide the gmxcheck output for the .trr file? I
One suggestion,
Is there any chance to retrieve trajectory of un-evaporated molecules using
one of gromacs tools? Now I have a ndx file which show number of atoms
stayed in drop,
Which one is better? I mean if I can get trajectory (position+velocity)
unevaporated molecules, I would be able
On Mon, Apr 8, 2013 at 9:39 AM, Rasoul Nasiri nasiri1...@gmail.com wrote:
One suggestion,
Is there any chance to retrieve trajectory of un-evaporated molecules using
one of gromacs tools? Now I have a ndx file which show number of atoms
stayed in drop,
Sure, that's what trjconv does.
8 matches
Mail list logo