[gmx-users] About desired Spacing in Distance.pl script

Justin A. Lemkul jalemkul at vt.edu
Thu Mar 29 19:47:11 CEST 2012

vidhya sankar wrote:
> Dear justin Thank you for your at once reply
>                                                    I have successfully 
> use the Distance.pl I got output. .But in Distance.pl script i have not 
> represented the Any  Desired spacing (0.3nm) . Should i Represent? . If  
> i need to represent Where Should i represent in Distance .pl script file?

I'm not sure what exactly you're asking.  The distance.pl script simply parses 
the g_dist output files to produce a summary that you can inspect to identify 
the coordinate files that can be used later for umbrella sampling.  You decide 
what spacing you need, and by simply reading through the summary_distances.dat 
file, you identify which coordinate files to use.



Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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