1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
|
Moltemplate is a general cross-platform text-based molecule builder for LAMMPS,
an extremely flexible and customizable molecular dynamics engine.
Moltemplate was designed for inventing new kinds of complex coarse-grained toy
models of molecules, molecular machines, and assemblies. However it is well
suited for preparing realistic all-atom simulations as well. It supports a wide
variety of existing force fields and models including: OPLS, AMBER(GAFF,GAFF2),
COMPASS, LOPLS(2015), EFF, TraPPE(1998), MOLC, mW, ELBA(water), and oxDNA2.
However it can be used to build molecules using any of the force fields (and
atom styles) available in LAMMPS, including new force fields created by
modifying the LAMMPS source code. Molecules can be copied, combined, and linked
together as building-blocks to define new molecules (hierarchically). Once
built, individual molecules and subunits can be customized (atoms, bonds, and
subunits can be moved and deleted). Moltemplate is currently interoperable with:
VMD , PACKMOL , OVITO , CellPACK , VIPSTER , and the ATB molecule server
(by using the ltemplify.py converter).
WWW: https://www.moltemplate.org/
|
