Re: how to make a .Dx file trajectory to showing the Electrostatic Maps or ion concentration video?

From: Giacomo Fiorin (giacomo.fiorin_at_gmail.com)
Date: Wed Mar 20 2019 - 08:10:44 CDT

Hi Jiali, pmepot (and the volmap command, which computes density maps) have
flags to select single frames or a range of frames, thus generating
multiple maps instead of a single one containing the average of the whole
trajectory.

You can then load each DX map in memory on its own, preferably with a
script if you have many.

Giacomo

On Tue, Mar 19, 2019 at 9:02 PM jiali wang <jialiwangnamd_at_gmail.com> wrote:

> Hello everyone,
> by study the tutorial in "Electrostatic Maps and Ion Conduction" ,I
> understand using
> *pmepot -sel $all -frames all -xscfile cntwieq-01.restart.xsc -grid {48 48
> 48} -dxfile eqpot.dx -ewaldfactor 0.25 *could generate a dx file to
> showing the elestractic potential, and also can create a water density
> maps.
> but this more like a average of all frame calculation, can some one tell
> me how to generate a Dx. movie? to calculate every frame and make it a
> movie. not average of frames.
> Very appreciate your help.
>
> best,
> Jiali
>

-- 
Giacomo Fiorin
Associate Professor of Research, Temple University, Philadelphia, PA
Contractor, National Institutes of Health, Bethesda, MD
http://goo.gl/Q3TBQU
https://github.com/giacomofiorin

This archive was generated by hypermail 2.1.6 : Fri Nov 15 2019 - 23:20:24 CST