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"No such group" during solvation step with octanol and charged solute #154
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Please check with @VOD555 for allowed values, but I don't think that solvent_name should be "OcOH", I would say rather "octanol", or better nothing, in this latter case it will take the default value from the option "--solvent octanol". Also your molecule seems to be charged, but for solvation free energies and partition coefficients calculations we use only neutral form of the compounds. |
@iorga The solvent_name is the molecule type defined in the itp file. Althought it's For octanol, the molecule type should be changed to I will do this after finishing the PR #150 |
I'm trying to run
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