On 12/6/15 2:49 AM, mah maz wrote:
Thank you. I tested gmxdump and also trjconv -dump and compared traj.trr
and traj.xtc. You are right both have the same data. I just need the
coordinates to be readable a printable in a file now. Although I can write
a program to extract the coordinates from g
On 12/6/15 2:56 AM, mah maz wrote:
And also, if I want velocities for every step what can I do?
nstvout = 1
-Justin
Thanks!
On Sun, Dec 6, 2015 at 11:19 AM, mah maz wrote:
Thank you. I tested gmxdump and also trjconv -dump and compared traj.trr
and traj.xtc. You are right both have the
And also, if I want velocities for every step what can I do?
Thanks!
On Sun, Dec 6, 2015 at 11:19 AM, mah maz wrote:
> Thank you. I tested gmxdump and also trjconv -dump and compared traj.trr
> and traj.xtc. You are right both have the same data. I just need the
> coordinates to be readable a pr
Thank you. I tested gmxdump and also trjconv -dump and compared traj.trr
and traj.xtc. You are right both have the same data. I just need the
coordinates to be readable a printable in a file now. Although I can write
a program to extract the coordinates from gmxdump the way I need, it seems
a bit t
On 12/3/15 11:57 AM, mah maz wrote:
Thanks Justin! I checked the run and it seemed ok. The fact is, the data I
get by g_traj -f traj.trr -ox is reasonable (although I didnt set nstxout
it was set every 100 step by default), while the same command with g_traj
-f traj.xtc -ox gives wrong coordina
Thanks Justin! I checked the run and it seemed ok. The fact is, the data I
get by g_traj -f traj.trr -ox is reasonable (although I didnt set nstxout
it was set every 100 step by default), while the same command with g_traj
-f traj.xtc -ox gives wrong coordinates. Since I need coordinates for every
On 12/1/15 8:21 AM, mah maz wrote:
Thank you Justin. I expected that only water molecules are written in .xtc
but all the others are there! g_traj -f traj.xtc -ox gives numbers like
1.64e-318 for all frames! How can I get real coordinates from .xtc?
If you've got unexpected content, you need
Thank you Justin. I expected that only water molecules are written in .xtc
but all the others are there! g_traj -f traj.xtc -ox gives numbers like
1.64e-318 for all frames! How can I get real coordinates from .xtc?
Thanks!
On Tue, Dec 1, 2015 at 10:34 AM, mah maz wrote:
> Dear all,
> I have some
On 12/1/15 2:04 AM, mah maz wrote:
Dear all,
I have some problems extracting data from traj.xtc. The command " g_traj -s
-ox" doesn't give reasonable coordinates. I tried "trjconv" but again
Why aren't they reasonable? That also couldn't have been your command, which
requires at least a fil
Dear all,
I have some problems extracting data from traj.xtc. The command " g_traj -s
-ox" doesn't give reasonable coordinates. I tried "trjconv" but again
couldn't get any results. Note that I have nstxtcout = 1 and xtc_grps =
water in my .mdp file.
Any help is appreciated.
Thank you!
--
Gromacs
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