[gmx-users] Re: Extending MD run

[Justin A. Lemkul]

teklebrh at ualberta.ca wrote:
> Dear Gromacs users,
> 
> I am using gromacs 3.3.3 for my simulation.
> 
> I run my project for 5ns and want to extend to 10 ns. Can any body tell 
> me if this is the right way to do.
> 
> tpbconv -s previous.tpr -f previous.trr -e previous.edr -o next.tpr 
> -extend timetoextend
> 

Being that you've copied the entry from here:

http://www.gromacs.org/Documentation/How-tos/Extending_Simulations

...I would guess that it's correct :)

> The previous.tpr means for the 5ns MD run.
> The next.tpr is for the 10ns.
> 
> what does the -extend means?
> 

Per tpbconv -h:

"Extend runtime by this amount (ps)"

-Justin

> what does timetoextend means ( in my case is timetoextend is 5ns)
> 
> Please give me some suggestions.
> 
> Rob
> 

-- 
========================================

Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

========================================