[gmx-users] Question about pull simulation

[Justin A. Lemkul]

Gideon Lapidoth wrote:
> Hi all,
> 
> I ran the Pull code as described on the Gromacs web page. I would like 
> to know how the decrease the number of data points in the pullf.xvg file 
> directly (and not by editing the file after 
> production). Specifically pullx.xvg is sampled every 0.02 ps and 
> pullf.xvg is sampled every 0.002 ps. How can I change that?
> 

Set pull_nstfout and pull_nstxout to more appropriate values.

-Justin

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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

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