VMD-L Mailing List

From: Mohan maruthi sena (maruthi.sena_at_gmail.com)
Date: Thu Sep 19 2013 - 03:38:09 CDT

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