We (Pal+Bikash) have created a cross-linked epoxy structure from scratch using the following procedure:
(1) creation of coarse-grained structure
(2) cross-linking of coarse grained structure using LAMMPS
(3) fine-grain of of coarse-grained structure by custom code (hardest bit)
Our versions with big-fixes are explained:
1.0 pristine
2.0 bugs resolved: DGEBA was not being mapped properly to coarse-grained molecule (j-->j-4: error); pbc during cross-linking caused bonds to form across boundaries (grave error)
2.1 hideous bug: 'possible pairs problem' due to faulty if condition (which was looking for a zero for end.of.line and which did not exist for saturated binder atom)
Tuesday, June 14, 2011
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