David Chalmers

Time limit keyword

4

** Feature request ** Would it be possible to implement mechanism to terminate jobs where the SCF stage is not converging? E.g. a keyword for max number of allowed SCF...

Problem creating topology for POPC using Interchange.from_smirnoff()

9

**Describe the bug** I am trying to create gromacs toppologies of lipid bilayers. However, using the function Interchange.from_smirnoff() fails when trying to make a topology for popc. This fails whether...

Structure input formats other than pdb/pdbx

7

Hi All, From my understanding, to make an interchange object we need a structure file with bonds present. The structure is read via openmm which can read the following structure...