[gmx-users] Check point file

Dallas Warren dallas.warren at monash.edu
Mon Jun 24 03:51:43 CEST 2019

Check point files are generated as the simulation runs, and it keeps
the last and 2nd last one generated. They are used to continue a
simulation if the system crashes, or even extend an existing system.
You won't have a copy of the check point file from 80ns. The best you
can do is supply the coordinate file (.gro), trajectory file (.trr),
and energy file (.edr) from the 80ns time, and extend the simulation
time from those files. Whether that is suitable for your purposes,
i.e. accurate enough etc, that is for you to decided.

Catch ya,

Dr. Dallas Warren
Drug Delivery, Disposition and Dynamics
Monash Institute of Pharmaceutical Sciences, Monash University
381 Royal Parade, Parkville VIC 3052
dallas.warren at monash.edu
When the only tool you own is a hammer, every problem begins to resemble a nail.

On Mon, 24 Jun 2019 at 06:53, Alex <alexanderwien2k at gmail.com> wrote:
> Dear all,
> I have a 100 ns simulation, the case.100ns.xtc, case.100ns.trr,
> case.100ns.cpt ... all are here,  I want to truncate the xtc file at 80 ns
> (case.80ns.xtc, case.80ns.trr) and continue it by using a new tpr file.
> Everything is clear for me except the case.cpt file for which is not
> possible to have the case.80ns.cpt unlike the case.80ns.xtc and trr.
> So, I wonder if it is meaningful if I use the case.100ns.cpt,,
> case.80ns.xtc and case.80ns.trr to continue from 80 ns point?
> Thank you.
> Alex
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