VMD-L Mailing List

From: Jérôme Hénin (jerome.henin_at_ibpc.fr)
Date: Tue Jul 27 2021 - 07:25:25 CDT

Dear Geo,

VMD will not really help you for this. This is a generic numerical analysis task. You need to script this calculation, and Tcl is not the most convenient language for that purpose, by far, but it can work. I'm sure it's even possible to do that in a spreadsheet, if nothing else is available.

Jerome

----- On 14 Juin 21, at 5:26, Ropon-Palacios G. <groponp_at_gmail.com> wrote:

> Der user,

> I’ve performed smd simulation (100 traj) saving 5000 datapoint for each traj,
> and want know as can perform Jarzynski equality, using tcl.

> Best.

> --

> Ropón-Palacios G. BSc., MSc.

> Computational biophysicist,

> Associate Research,

> Laboratorio de Modelagem Computacional,

> Departamento de Ciências Exatas,

> Universidad Federal de Alfenas, Minas Gerais, Brasil.

> Phone: +51 935 055240.

> E-mail: [ mailto:groponp_at_gmail.com | groponp_at_gmail.com ] .