[gmx-users] append files in Gromacs 3.3

Justin A. Lemkul jalemkul at vt.edu
Wed Aug 10 20:34:42 CEST 2011

Rebeca García Fandiño wrote:
> Hello,
> I have some old calculations (Umbrella Sampling) carried with Gromacs 
> 3.3.3 and I need to extend them.
> I have tried to use the option "append" like in Gromacs 4.0, using:
> mdrun -v -np 8 -s Cl-2.4750_b.tpr -pi Cl-2.4750.ppa -po pullout.ppa -pn 
> Cl-2.4750.ndx -pd -deffnm Cl-2.4750 -append
> but it does not work, the output files are not appended to the first ones.

Right, because the -append option was added in version 4.0.

> Do you know how could append files in Gromacs 3.3?

Text files can be appended with standard Unix utilities like 'cat' while other 
Gromacs output files can be appended with other Gromacs utilities (trjcat for 
trajectories, eneconv for energy files).


> Thanks a lot for your help in advance.
> Best wishes,
> Rebeca.
> Dr.Rebeca Garcia
> Postdoctoral student
> Santiago de Compostela University
> Spain


Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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