VMD-L Mailing List

From: Prof. Eddie (eackad_at_siue.edu)
Date: Thu Sep 24 2015 - 08:04:42 CDT

Hi all,
I am trying to generate the parameters for a liquid crystal using fftk. As
I work though each step I run into a problem. The bond optimization step
complains that it does not have the parameters for the two impropers. The
impropers were generated by fftk. I can work around this and run the
optimization without the impropers, but I feel this will lead to
inaccuracies. Is there another way around this?

Thanks,
Eddie