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Related to Becksteinlab/MDPOW#174
In gromacs, one can add a specific number of ions by using keywords nn and np.
But in gromacs wrapper solvate function, ions only can be added with the keywords concentration. And concentration keywords only works with some specific water models.
The text was updated successfully, but these errors were encountered:
@orbeckst i've had a quick look at this and this is indeed correct – there is no support in GromacsWrapper for passing the number of positive/negative ions directly. It could be added in. Do you think it's worth it? What's the next step here? The ticket is a bit old
Related to Becksteinlab/MDPOW#174
In gromacs, one can add a specific number of ions by using keywords nn and np.
But in gromacs wrapper
solvate
function, ions only can be added with the keywordsconcentration
. Andconcentration
keywords only works with some specific water models.The text was updated successfully, but these errors were encountered: