VMD-L Mailing List

From: John Stone (johns_at_ks.uiuc.edu)
Date: Mon Jun 11 2018 - 10:10:57 CDT

Hi,
  Sorry for the delay, I was traveling internationally with limited
wifi access and I'm just catching up on emails now.

I'm not a LAMMPS expert, so it is not obvious to me why 150 atom types
would end up exceeding the maximum namd/type fields, since a short
integer (16-bit) quantity is able to index 32767 unique types?

Are your 150 atom types contatenated with other string data that
also varies in some way? Can you provide me with the input files
that are causing your problem so that I can look at them closely
and determine whether or not the namd/type fields are actually your
problem?

Best regards,
  John Stone
  vmd_at_ks.uiuc.edu

On Tue, Jun 05, 2018 at 12:50:37AM +0530, Dr. Ateeque Malani wrote:
> Hi John,
>
> I am using around 150 types of atoms in LAMMPS and their identity
> 1-150 is taken as name and type index in vmd. Due to nameindex
> variable being assigned as short integer it is creating a problem.
>
> I downloaded,  the source-code and changed the variable type from
> short to integer. However, unable to develop plugins for my
> LINUXAMD64 architecture.
>
> I can think of two options,
>
> 1) Can you create a binary where the nameindex and typeindex are
> kept as integer and share with me/us.
>
> 2) Can I have a detailed description on how to compile plugins. The
> description on
> http://www.ks.uiuc.edu/Research/vmd/plugins/doxygen/compiling.html
> is insufficient for novice like me.
>
>
> Looking forward to your reply.
>
>
> Best,
>
> Ateeque
>
>
> --
> Dr. Ateeque Malani
> Assistant Professor
>
> Department of Chemical Engineering
> Indian Institute of Technology (IIT) Bombay
> Powai, Mumbai-400 076, India.
> Ph : +91-22-2576 7205
> Fax : +91-22-2572 6895
> Web : http://www.che.iitb.ac.in/malanisimgrp/index.html 

-- 
NIH Center for Macromolecular Modeling and Bioinformatics
Beckman Institute for Advanced Science and Technology
University of Illinois, 405 N. Mathews Ave, Urbana, IL 61801
http://www.ks.uiuc.edu/~johns/           Phone: 217-244-3349
http://www.ks.uiuc.edu/Research/vmd/