[gmx-users] Problem with restart simulation

Justin Lemkul jalemkul at vt.edu
Wed Aug 3 15:59:48 CEST 2016

On 8/3/16 9:57 AM, Daniele Veclani wrote:
> Dear groamcs users
> I want to restart my MD simualtion.
> I have used this command:
> mdrun -s myname.trp -cpi myname.cpi -append
> but I know that are generated new file like:
> md.log
> state.cpt
> traj.trr
> ecc..
> There is a keyword that rewrites the files, without that new files are
> generated?

The -append option does what it says: it appends to existing files with the same 
name (whatever is specified in the .cpt file).  It does not re-write any files.

> or
> Can I merge the files (example: myname.edr ener.edr or myname.trr traj.trr)
> once the simulation is over?

You can concatenate energy files with eneconv and trajectory files with trjcat. 
See the manual.



Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


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