VMD-L Mailing List

From: san kumar (ksan93259_at_gmail.com)
Date: Fri May 17 2019 - 09:56:50 CDT

Dear VMD users,

I am using cionize plugin (version 1.0) in the new version of VMD (1.9.4).
The capsid net charge is -240e. The calculation is running for 10 days and
is not still completed. I am using following command:

*cionize -i cionize.in <http://cionize.in> -p 4 capsid.pqr*

The calculation is not running parallel. Please see the below message:

Number of atoms: 915960
Number of grid points: 362422340
Calculating grid energies...
calc_grid_energies_excl_jsthr()

*using 1 processors*

Any kind of advice/suggestions will be deeply appreciated.

Thanks in advance,
San