[AMBER] igb for non-aqueous solvent?

From: Timothy Schutt <tschutt7.gmail.com>
Date: Fri, 29 May 2020 08:40:59 -0500

Hi Amber Folks!

Is it an okay approximation to use igb=1 and extdiel=*dielectric value* to
represent a non-aqueous solvent implicitly?

I would like to investigate some surface binding interactions of a
non-aqueous solvent but the solvents are too viscous to get decent sampling
in a reasonable time frame so my thought was to use 2D umbrella sampling
across the surface sites using just one explicit solvent molecule with the
rest being implicit. In each solvent system I would use the different one
explicit solvent and the approrpiate external dielectric for that solvent
in bulk. Would that be an accurate enough approach to provide reliable
trends of mapping different solvents interactions with the surface?

Any advice is greatly appreciated, Thanks!

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Received on Fri May 29 2020 - 07:00:01 PDT
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