Classical molecular dynamics (MD) calculations represent a significant part of the utilization
time of high-performance computing systems. As usual, the efficiency of such calculations is …

The MArtini Database (MAD-https://mad. ibcp. fr) is a web server designed for the sharing of
structures and topologies of molecules parametrized with the Martini coarse-grained (CG) …

An accurate in silico evaluation of the thermal conductivity is critical for improving the
thermal properties of organic phase-change materials on a rational basis. To explore the …

Molecular dynamics (MD) simulation engines use a variety of different approaches for
modeling molecular systems with force fields that govern their dynamics and describe their …

Atomistic simulations have progressively attracted attention in the study of physical-chemical
properties of innovative nanomaterials. GROMACS and LAMMPS are currently the most …

All-atom molecular dynamics (MD) simulations are an essential structural biology technique
with increasing application to multimillion-atom systems, including viruses and cellular …

Preparing input files for molecular dynamics (MD) simulations can be a tedious task,
particularly if different MD programs need to be used. Most simulation packages are …

The force field conversion from one MD program to another one is exhausting and error‐
prone. Although single conversion tools from one MD program to another exist not every …

Using a molecular model for octamethylcyclotetrasiloxane (OMCTS), molecular dynamics
simulations are carried out to probe the phase state of OMCTS confined between two mica …

In our previous study [1] we explored the structural and dynamic properties of neicosane
bulk samples with the use of the GROMACS package [2, 3]. As the GROMACS suite lacks …