Re: Restraints between ion and small molecule

From: Kenno Vanommeslaeghe (
Date: Thu Jun 26 2014 - 14:43:47 CDT

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I didn't realize obtaining a delta-H was not your end goal. If you want
optimize the gold L-J parameter by iteratively adjusting it and
calculating the delta-H until it matches experiment, then that would
actually be a valid approach in theory (assuming you can sort out the
issues Aron raised; I was a bit too quick to call "fundamentally correct"
in that respect). In practice, however, it's unlikely that the
gold-ammonia complex can be described accurately by the terms in the force
field's Potential Energy Function. To test this - and with some luck
arrive at a potential that is of actual utility - you'd need to target
multiple experimental properties (like radial distribution function of
water around the gold, diffusion and stuff like that) simultaneously.

On 06/26/2014 03:19 PM, Daniel Torrente wrote:
> Yes, I am after the delta-H . I am using as a reference the potential of
> the gold in the Charmms metal ff and I thought that a trial and error
> approach with the potential value could help me fit my data with
> experiments but it seems that this will not work unless I put my hands in QM.
> Thanks for your reply,
> Daniel
> On Thu, Jun 26, 2014 at 1:21 PM, Kenno Vanommeslaeghe
> < <>> wrote:
> On 06/26/2014 02:16 PM, Kenno Vanommeslaeghe wrote:
> then I'd have more fate in a QM approach.
> I meant "faith" of course.

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