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HITS-MBM / gromacs-fda

Force Distribution Analysis (FDA) for GROMACS
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FDA analysis #54

Open dineshchemistry opened 1 month ago

dineshchemistry commented 1 month ago

I've used FDA code (v2021.7-fda2.11) to perform analysis on my polysaccharide system (SMD simulation). I've obtained .pfa and .pfr files. The scripts pfa_draw and pfa_loaduser are meant for both atom-based and residue-based analysis, right? because pfa_loaduser.tcl is throwing an error on the .pfa file whereas pfa_draw.tcl is not working on .pfr file. The .pfa and .pfr files are attached. output_pfa.txt output_pfr.txt

Your help is highly appreciated in this regard.

BerndDoser commented 1 month ago

It seems that you are using an old version of the gromacs-fda-vmd scripts. Please find the latest version at https://github.com/HITS-MBM/gromacs-fda-vmd. The documentation and a small test case alagly are also available to check the usage.

dineshchemistry commented 1 month ago

Thank you so much for your quick response @BerndDoser