VMD-L Mailing List

From: Mayne, Christopher G (cmayne2_at_illinois.edu)
Date: Wed Oct 22 2014 - 09:14:49 CDT

Zeinab,

I don't know what you're referring to by "solvation panel."

I strongly suggest that you spend some time reading through the original CGenFF paper as well as the ffTK paper (both linked on the ffTK documentation website) that describe the parameterization process in depth. All QM calculations during parameterization are performed in the gas phase and employ empirical scaling factors to account for MD performed in the condensed phase.

Regards,
Christopher Mayne

On Oct 22, 2014, at 9:00 AM, Zeinab Emami wrote:

> Dear Christopher Mayne, Dear Namd Experts,
>
> I intend to submit a Gaussian 09 run for my ffTK calculation. In preparing the input file for the Gaussian 09 calculation, should I check the solvation panel, i.e. for ffTK parameter file preparation, should the Q.M. calculation be done for solvated molecule?
>
> Best Regards,
> Zeinab Emami
>
>