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Hi there,
I would like to setup a simulation with a ligand and a cofactor. Is it possible with FESetup?
Bests
Cesar
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It would be beneficial to create a `develop` branch so that we don't push any new features / core restructures to the current `master` release.
@philbiggin would this be ok with you?
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SOMD may require that each atom in a pert file has a unique Sire AtomName. As BSS does not rename input atoms, it may be necessary to generate unique atom names when writing prm7 and pert files for a …
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In this example the molecule 17 is mapped to molecule 8.
In line with expected behaviour for SOMD hydrogen atom H21 in 17to8 perturbation should have an atomic mass of 12 g/mol in the parm file sinc…
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Creating an issue as a placeholder for discussion about the 2018.1 release. This is a minor release that includes small changes from 2017.3 that are necessary for the BioSimSpace 1.0 release and CCPBi…