emoltemplate for ESPResSo
Input files for this example:
espressocup.et ,
system.et
ESPResSo
is a modular molecular dynamics program written in C++.
It was designed specifically for molecular dynamics simulations
of coarse-grained atomistic models
used in soft-condensed-matter, physics, and biology.
Emoltemplate is a general cross-platform
text-based molecule builder for ESPResSo
using the (now discontinued) TCL interface.
IMPORTANT: Recent versions of ESPResSo (after v3.3.1) no longer support TCL.
(However version 3.3.1 is still distributed alongside newer versions
of ESPResSo which use python. Python compatibility may be considered
in the future.)
Please report broken examples to
Emoltemplate was adapted from
moltemplate (a molecule builder for LAMMPS).
While emoltemplate has the same features as the LAMMPS version,
it has fewer examples, and it can be more difficult to use.
(For example, popular force fields, such as GAFF or OPLS, have not yet been
converted from ".lt" into emoltemplate ".et" format,
and emoltemplate does not always print useful
error essages .)
As of 2020-3-11, the emoltemplate examples are in the
beta stage of development.
Please contact me at if you discover errors in these examples, or in the manual, or in emoltemplate itself.
Latest bug fix: 2018-8-26
LICENSE
Emoltemplate is free and is available under the terms of the open-source
MIT
and
PSF
licenses.
(Details here. )
March 11th, 2020
Andrew Jewett