[gmx-users] How To Turn Off Electrostatics Linearly in TI Simulations

[Yip Yew Mun]

Hi all, I’m planning to run thermodynamic integration (TI) simulations with a few lambda values. I read articles and found out that the one of the better ways to deal with these lambda simulations is:

1. Disable all electrostatics linearly.
2. Disable LJ terms by soft core.

Therefore, what I wish to ask is how do I disable electrostatics “linearly” in the mdp files of these lambda values?

Any help provided would be greatly appreciated. =)

Yip Yew Mun (Mr) | PhD Research Scholar | Division of Chemistry & Biological Chemistry
School of Physical & Mathematical Sciences | Nanyang Technological University | Singapore 639798
Tel: (+65) 97967803 | Email: yipy0010 at e.ntu.edu.sg | GMT+8h