VMD-L Mailing List

From: Olaf Lenz (olenz_at_icp.uni-stuttgart.de)
Date: Mon Feb 03 2014 - 12:09:13 CST

Hi!

The trouble is that I do not have access to a Windows development system.
With your message, I can have a look at the code again, but I am unable to
compile or debug under Windows.

Olaf

Dr. rer. nat. Olaf Lenz
Institut für Computerphysik, Allmandring 3, D-70569 Stuttgart
Phone: +49.711.685.63607
Am 03.02.2014 18:51 schrieb "Ming-Tsung Lee" <mtlee_at_rci.rutgers.edu>:

> Hi Olaf,
>
> http://www.ks.uiuc.edu/Research/vmd/mailing_list/vmd-l/22262.html
>
> I think that I probably find the bug. In the VTF file generated by DL_MESO
> (attached, not sure the situation of ESPresSo). In the first frame of the
> trajectory, box dimensions are defined as follows
>
> timestep indexed
> pbc 15.000000 15.000000 15.000000
> 0 10.867398 12.150888 14.039090
> 1 9.467130 10.474655 12.615115
> 2 ...
>
> I have checked the default syntax of VTF. The box angles should be
> optional.
> https://github.com/olenz/vtfplugin/wiki/VTF-format
>
> I have played that around. It looks like that VMD is frozen while loading
> the line pbc/unitcell, as long as there are no "90 90 90" assigned.
> Nevertheless, the same VTF works perfectly well with the Linux version VMD.
> Would you please check your plugins for both platforms? Probably something
> is messed up in the Windows version. Thank you.
>
> For those who are using DL_MESO and want a quick solution for this, simply
> modify the trajectory output by putting a "90 90 90" after your box
> dimensions. It will work.
>
> Best,
> MT
>
> P.S. I am using Windows 7 x64 enterprise, VMD 1.9.1. Trajectory is
> generated from DL_MESO/DEMO/Polyelectrolyte/HISTORY, using
> /DL_MESO/DPD/utility/trajectselected.f90
>
> Ming-Tsung Lee
> Department of Chemical & Biochemical Engineering
> Rutgers, The State University of New Jersey
> 98 Brett Road
> Piscataway, NJ 08854
> tel: 848-445-6953
>