Hello all,
I am using the pre-compiled Windows installer of LAMMPS (provided by Dr. Kohlmeyer) in conjunction with Moltemplate and Cygwin. I am attempting to run Moltemplate’s hexadecane example in LAMMPS, however, it fails to read the data file. Here is terminal output:
Andrew - is this an issue with moltemplate producing a data file
that LAMMPS cannot read? I don’t recognize the “Impropers by Type” syntax.
Steve
My apologize for the slow reply. I've been in a place where gmail
is blocked for a few weeks.
It sounds like you are using the new moltemplate examples with an
older version of moltemplate. The newest version of moltemplate
(currently v1.29) is required to understand the write_once("Impropers
By Type (opls_imp.py)") command. Please try downloading the newest
version of moltemplate, and try again. If that fixes the problem,
please post another message to let us know. (Alternately, if you are
using the newest version of moltemplate, can you post all of the ".lt"
files which generate this error?)
Andrew - is this an issue with moltemplate producing a data file
that LAMMPS cannot read? I don't recognize the "Impropers by Type" syntax.
Hi Steve
The "Impropers By Type" syntax is moltemplate-specific.
Moltemplate handles these sections internally, and then replaces them
with additional lines added to the "Impropers" section of the data
file.
Moltemplate will never create a LAMMPS data file with sections like
"Angles By Type", "Dihedrals By Type" or "Impropers By Type" (or
"Impropers By Type (opls_imp.py)"). I suppose it's not a problem
unless someday you do want to add a section "Impropers By Type" to the
LAMMPS data file format. In that case, I can change the name that
moltemplate uses.
I'm catching up to email these days. (I've got several emails
about "create_atoms.cpp" and "write_data.cpp")
Cheers
Andrew