Hi,
> After completing MD production run, I ran a command gmx check for my xtc
> file. However, no velocities were updated in any frame.
http://manual.gromacs.org/documentation/2016/user-guide/file-formats.html
The .xtc trajectory filetype does not support velocities or forces, only
positions.
Hello gromacs users,
After completing MD production run, I ran a command gmx check for my xtc file.
However, no velocities were updated in any frame. What could this be due to?
Many thanks,
Neena
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Many thanks Tsjerk and Justin! You both helped alot.
Regards,
Mah
On Wed, Dec 24, 2014 at 10:10 PM, mah maz wrote:
> Thank you very much Tsjerk! As far as I know .gro files are coordinate
> ones, containing the structure of the system. How is it possible to make
> difference between x,y and z A
On 12/24/14 2:17 PM, Tsjerk Wassenaar wrote:
Hi Mah,
You can add velocities after the coordinates, in the same format, usually
%8.3f
%8.4f for velocities, coordinates are %8.3f :)
http://manual.gromacs.org/online/gro.html
-Justin
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==
Jus
Hi Mah,
You can add velocities after the coordinates, in the same format, usually
%8.3f
Cheers,
Tsjerk
On Dec 24, 2014 7:41 PM, "mah maz" wrote:
> Thank you very much Tsjerk! As far as I know .gro files are coordinate
> ones, containing the structure of the system. How is it possible to make
>
Thank you very much Tsjerk! As far as I know .gro files are coordinate
ones, containing the structure of the system. How is it possible to make
difference between x,y and z AND vx,vy and vz? Should I write the file like
coordinate format?
Regards,
Mah
On Wed, Dec 24, 2014 at 7:44 PM, mah maz wrot
Hi Mah Maz,
The easiest way is to write a .gro file with the velocities you want and
use that as input.
Cheers,
Tsjerk
On Dec 24, 2014 5:14 PM, "mah maz" wrote:
> Dear all,
>
> I want to apply an initial velocity to my system. Is there a possible
> way rather than gen_vel in which I can chose
Dear all,
I want to apply an initial velocity to my system. Is there a possible
way rather than gen_vel in which I can chose my own wanted velocities? And
if so, how can I introduce the vx,vy and vz for the atoms?
thank you
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