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jewettaij / moltemplate

A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies
http://www.moltemplate.org
MIT License
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Problem running moltemplate.sh #94

Open luizpzidoi opened 1 year ago

luizpzidoi commented 1 year ago

Hi! I hope you are doing well!

I'm trying to run moltemplate.sh but I always get the following message: ########################################################

WARNING: atom_style unspecified

--> "Data Atoms" column data has an unknown format

Assuming atom_style = "full"

########################################################

And this happens if I try to run moltemplate.sh both for some example of the code and for some system I created. At the end of execution the following message is displayed: lttree_postprocess.py v0.6.2 2021-4-20

Error(lttree_postprocess.py): Unable to open file "Data Atoms.template" for reading. (Do your files lack a "Data Atoms" section?) (To override this error, run moltemplate using the "-nocheck" argument.)

Thank you!

hothello commented 11 months ago

The first warning is to inform the user that the atom_style full structure is assumed in your Data Atoms section. To get rid of this warning, set the style explicitly with: moltemplate.sh -atomstyle full yourscript.lt.

For the second error, it is impossible to say what is wrong without you sharing your input files.

luizpzidoi commented 10 months ago

Hi @hothello. I hope you are doing well.

Thank you so much for reply. The first warning was caused by "atomstyle" parameter. Thus the second, the error was in the input file, in the coordinates of the atoms. In moltemplate, the atoms name will be diferent. This error was happening because, for example, all carbon atoms was "C" and the correct is "C1, C2, etc".