[gmx-users] continue run

[Justin Lemkul]

On 8/16/19 6:09 AM, Dhrubajyoti Maji wrote:
> Hi all,
>     I have a simulated trajectory of 50 ns but my desired property is not
> well converged. Therefore, I want to extend the run for another 50 ns. As
> far as I know if I use the last output files as input files for next run, I
> can finally have two 50 ns run trajectory files. But if I want a 100 ns
> trajectory then what should I do? Any kind of help will be highly
> appreciated.

By default, mdrun will append to the trajectory and give you one file. 
If it can't (or you don't want it to, via -noappend), this is what 
trjcat is for.

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Assistant Professor
Office: 301 Fralin Hall
Lab: 303 Engel Hall

Virginia Tech Department of Biochemistry
340 West Campus Dr.
Blacksburg, VA 24061

jalemkul at vt.edu | (540) 231-3129
http://www.thelemkullab.com

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