bkpgh

Possible to return function object rather than evaluate?

1

Can simpleeval return a function object to be evaluated later, perhaps repeatedly, based on current values of component functions and arguments? If not, is this a relatively easy enhancement? Thanks.

Multiple definitions for same atom type

3

Is it permissible to have multiple definitions (on multiple lines) for a single atom type in a foyer .xml FF file? Will the atom typing work? As a silly example:...

Hello! In parser.py at lines 50 & 51: ` if self.vars.get(constant) != None: raise Exception("Cannot redefine the value of " + var)` I think 'var' should be 'constant' as var...

Using the web server on multicyclic molecules, the OpenMM .xml file contains some torsions that have all of the force constants = 0.00000. A simple example is DABCO (smiles=C1CN2CCN1CC2) for...