Is it possible to know the commands to create a user defined PYS force field for a polymer.
" - Creates a field with name ‘polymer’ in build directory
You can use the paragraph
ITEM FIELD
in your EMC Setup script. I would need to know a bit more about your problem to help you further.
The paragraph for PYS force field was used, but the execution is stopped at the following stage:
EMC Setup v4.1.3 (April 7, 2022), (c) 2004-2022 Pieter J. in 't Veld
Info: reading script from “.\polymer.esh”
…
Info: force field type = “standard”
Info: force field name = “polymer”
Info: force field location = “.”
Info: build for LAMMPS script in “…/build”
Info: creating EMC build script “build.emc”
Info: assuming mol fractions
Info: creating field parameter file “polymer.prm”
The EMC Setup script is attached.
polymer.esh (1.6 KB)
I noted, that the attached polymer.esh contains an incorrect entry in
ITEM FIELD
where
ITEM MASSES
should be replaced by
ITEM MASS
The reported issue in version 4.1.3 of EMC Setup results from absence of polymer.top upon creation of build.emc. A work-around is running your polymer.esh two times. The first time the above error will occur through a missing entry for loading polymer.top in build.emc. Both force field files – polymer.prm and polymer.top – are present the second time, which will run through upon execution of build.emc. This issue will be resolved in the next version of EMC Setup.