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Eigenstate / vmd-python

Installable VMD as a python module
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Building a water box fails randomly. #48

Open GregorySchwing opened 1 year ago

GregorySchwing commented 1 year ago

I installed vmd-python python via conda. I am using it to evaluate a tcl file (contents below) which creates a water box. The below error was returned. ValueError: Unable to load file 'combine.psf' using file type 'psf'.

package require solvate

set molname water_box
solvate -minmax {{0 0 0} {200 200 200}} -o /home/greg/Desktop/Wolf_GOMC/workflow/../output/200/MINIMIZATION/$molname

I reran it and it completed successfully.

I'm not sure if this is a vmd or a vmd-python problem.