VMD-L Mailing List

From: Bennion, Brian (bennion1_at_llnl.gov)
Date: Fri Mar 26 2021 - 13:19:52 CDT

Is the deviation in the geometry within the fluctuations in the structure that might be observed in MD simulations?

brian

________________________________
From: owner-vmd-l_at_ks.uiuc.edu <owner-vmd-l_at_ks.uiuc.edu> on behalf of Smith, Harper E. <smith.12510_at_buckeyemail.osu.edu>
Sent: Friday, March 26, 2021 9:15 AM
To: vmd-l_at_ks.uiuc.edu <vmd-l_at_ks.uiuc.edu>
Subject: vmd-l: Switching from MP2 in FFTK?

Hi mailing list,

It seems like FFTK is designed specifically for use at the MP2 level of theory. Unfortunately, my small molecule is optimized to the wrong geometry at MP2, but something much closer at HF (especially if I add implicit water).

It seems like my options are:

  * Stick to the protocol by proceeding with the flawed geometry that comes from an MP2 optimization
  * Deviate from the protocol by switching to HF/SMD, but use a clearly better geometry

Does anyone have any experience with this? Which of these options should I prefer? It seems like either option will give non-ideal results, but I lack the experience to judge which is better.

Best,
Harper Smith