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-boun...@gromacs.org [mailto:gmx-users-boun...@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 -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
-- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists