AW: [gmx-users] can we generate .xtc file directly from mdrun?

[Rausch, Felix]

Hello Albert,

Yes, the settings you mentioned will give you .trr and .xtc files during mdrun. But please watch out, you have a little spelling typo in your message. It is nstxtcout.

Cheers,
Felix

-----Ursprüngliche Nachricht-----
Von: gmx-users-bounces at gromacs.org [mailto:gmx-users-bounces at gromacs.org] Im Auftrag von Albert
Gesendet: Donnerstag, 4. Oktober 2012 09:45
An: Discussion list for GROMACS users
Betreff: Re: [gmx-users] can we generate .xtc file directly from mdrun?

On 10/04/2012 09:22 AM, rama david wrote:
> Yes -x option ( please see mdrun -h )
> You have  to specify it as the output is optiona l
>
> if you use -deffnm all the output posses the same name ( generally I 
> do these one ) set the mdp file option properly to get appropriate 
> saving  for xtc
>   ( see
> the manual for these one )

Hi

thanks for kind comments. here is what I found

http://manual.gromacs.org/current/online/mdp_opt.html#out

shall I simple turn on the nsxtcout and xtc_precision option on like:

; Parameters controlling output writing
nstxout        = 5000        ; Write coordinates to output file
nstvout        = 5000        ; Write velocities to output file
nstenergy    = 1000        ; Write energies to output .edr file
nstlog        = 1000        ; Write output to .log file

nsxtcout = 5000
xtc_precision = 1000


THX
Albert
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