VMD-L Mailing List

From: Mayne, Christopher G (cmayne2_at_illinois.edu)
Date: Thu Sep 19 2013 - 08:14:38 CDT

Mohan,

It sounds like you are running the original version of ffTK that was included with VMD 1.9.1. Since that release, we have made substantial upgrades and bug fixes. We strongly suggest that users download the latest alpha release of VMD 1.9.2 to get the most up-to-date ffTK code. For instructions on obtaining alpha releases, please see: http://www.ks.uiuc.edu/Research/vmd/alpha/

Regards,
Christopher Mayne

On Sep 19, 2013, at 3:38 AM, Mohan maruthi sena wrote:

Hi all,
          I was practicing the screen cast tutorials available for fft. I could generate all the required files up to 5 the step. In the 5th step of the tutorial optimization of charges 2, we need to provide cmd log and wat log single point energies generated from gaussian. My doubt is as follows:

1) we are not generating prld-sp.log in the earlier step
2) If i taken the compound indiviually and perform single point calculations, i could see the desired output mentioned in the tutorial.

Please suggest me how to generate prld-sp.log files.

Thanks and regards,
Mohan