VMD-L Mailing List
From: Amira Yu (amirayuyue_at_gmail.com)
Date: Wed Mar 25 2015 - 22:09:15 CDT
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Hi all,
I'm trying to run a large number of parameterization processes using
FFTK, with different input files, parameters, etc. for each run. Is
there a way to do so? It would be very repetitive and time-consuming
to set the input files and parameters by hand with a mouse for each
run.
I see that in for example the "Opt. Torsions" tab, there's "Build run
script" that generate a tcl program, I can then write a program to
modify this tcl file, and run it in VMD's text mode or the tcl
console. But in for example "Opt. Geometry" tab, there's no such
functionality. Is there a way to do this for all the fftk features in
general? I've tried to use "Log tcl commands to file" but with no
luck.
Thanks
-- YU "Amira" Yue
- Next message: Mayne, Christopher G: "Re: FFTK: Running optimizations in batch?"
- Previous message: Axel Kohlmeyer: "Re: How to visualize the moving periodic boundaries in VMD"
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- Reply: Mayne, Christopher G: "Re: FFTK: Running optimizations in batch?"
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