[gmx-users] velocity was not present from trjconv

[Justin Lemkul]

On 2/12/13 9:25 AM, Albert wrote:
> On 02/12/2013 03:19 PM, Justin Lemkul wrote:
>> Velocities are not stored in .xtc files.  They are stored in .trr files, if
>> nstvout != 0 in the .mdp file.
>>
>> -Justin
>
> Hi Justin:
>
>   thanks for kind comments.  I used the following settings and I didn't generate
> .trr file:
>
> nstxout        = 0        ; Write coordinates to output .trr file every 2 ps
> nstvout        = 0        ; Write velocities to output .trr file every 2 ps
> nstfout        = 0
> nstxtcout = 20000
> nstenergy    = 10000        ; Write energies to output .edr file every 2 ps
> nstlog        = 10000        ; Write output to .log file every 2 ps
>
>
> probably that's the reason why it didn't have velocity informations.... My md is
> still running, I am just wondering, is there any way to extract the last
> snapshot into .gro file with velocity information?
>

Extract it from the .cpt file that corresponds to that frame.

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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