VMD-L Mailing List

From: JC Gumbart (gumbart_at_physics.gatech.edu)
Date: Thu Nov 05 2015 - 19:56:46 CST

Hi John et al.,

We have a problem where we would like to store velocity data for a molecule. However, it seems this array only gets initialized if the filetype already contains such data. This is what I see in MolFilePlugin.C

> // allocate space for velocities only if
> // 1) the plugin implements read_timestep_metadata;
> // 2) metadata->has_velocities is TRUE.
> float *velocities = NULL;

Is there any way around that? We’d rather not have to use TCL lists to store the data (too slow).

Thanks!
JC