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… for one molecule in water at the moment
…e moment only one multi-residue molecule is supported.
… a molecule section [< mol >] and the name used for mol will apper in the itp file.
…r multi residue molecule itp output
jag1g13
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Feb 25, 2019
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jag1g13
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jag1g13
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There's a couple of places I'd like to do a little bit of rearrangement before this gets merged, but generally happy. The tests will make it much easier to do the rearrangements without having to worry too much about whether I've broken anything.
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Added more general support for multi-residue molecules. Currently only works for one molecule and cannot use itps as input.