Trying to run DAMSEL with an input file detailing a bunch of PDB files

Calculation of SAXS and SANS profiles (CRYSOL, CRYSON), superposition of models (SUPCOMB, DAMAVER, DAMCLUST), database DARA
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PedroJSilva
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Trying to run DAMSEL with an input file detailing a bunch of PDB files

#1 Post by PedroJSilva » 2020.02.06 21:15

I have built an input file for DAMSEL, according to the instructions. It is called "damsel-input.txt" looks like this:

model-2-1.pdb
model-1-1.pdb
model-3-1.pdb
model-4-1.pdb
model-6-1.pdb
model-5-1.pdb
model-7-1.pdb
model-8-1.pdb
model-9-1.pdb

When I run damsel damsel-input.txt I get the message "error: damsel-input.txt : no atoms found"
I have checked that all files are present in the relevant directory... What must I change?

PS: I am using Windows10

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AL
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Usage: damsel [OPTIONS] <PDBFILE(S)>

#2 Post by AL » 2020.02.26 16:07

The option to provide a single file listing the input models was removed a while ago. Please run DAMSEL like this instead:

damsel model-2-1.pdb model-1-1.pdb model-3-1.pdb model-4-1.pdb model-6-1.pdb model-5-1.pdb model-7-1.pdb model-8-1.pdb model-9-1.pdb

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