From: David Hardy (dhardy_at_ks.uiuc.edu)
Date: Tue Mar 16 2021 - 16:52:13 CDT
Dear Geo,
That does seem to be a lot of molecules for use with Colvars. That would require defining 84 center-of-mass CVs, and then there would be 3486 pairwise interactions between those centers. I don’t personally have expertise with using Colvars, but this seems larger than what might be reasonable.
I’ll leave it to someone with Colvars expertise to further advise you.
Best regards,
Dave
> On Mar 16, 2021, at 4:23 PM, ROPÓN-PALACIOS G. <biodano.geo_at_gmail.com> wrote:
>
> Dear David,
>
> I have a box with 84 small molecules and not like that they make agregation.
>
> You can give an example of as make this with colvar please.
>
> Best,
>
> Geo.
>
> Enviado desde mi iPhone
>
>> El 16 mar. 2021, a la(s) 1:31 p. m., David Hardy <dhardy_at_ks.uiuc.edu> escribió:
>>
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