Paper Citing NAMD - Abstract
Popov, A. V.; Vorob'ev, Yu. N.
GUI-BioPASED: A program for molecular dynamics simulations of biopolymers with a graphical user interface
MOLECULAR BIOLOGY, 44:648-654, AUG 2010
There are several software packages for simulating the main types of biopolymers with molecular dynamics methods. However, work with these packages is rather complicated, especially for experimenters, who are nonexperts in computational structural biology. We have developed GUI-BioPASED, a web-based GUI for the molecular dynamics software BioPASED. This version provides for formulating the task as a single executable file, exporting this file to user's PC, ensuring its execution, and, thereby, partially automating the task part responsible for the majority of errors. A user-friendly cross-platform interface is created, which performs data check, reports errors, and hints at possible ways to correct them. BioPASED, a general purpose molecular dynamics program, and GUI-BioPASED are described along with a typical example of their usage.
