Hi,
Look for the variables DG_BULK_ and DH_BULK_. These are used to adjust
calculated DG and DH. See equation 3 in the original SPAM reference:
https://pubs.acs.org/doi/full/10.1021/ct400711g
-Dan
On Tue, May 7, 2019 at 9:37 AM Debarati DasGupta
<debarati_dasgupta.hotmail.com> wrote:
>
> Hi Users,
> I have a query, I went through the codes (SPAM folder) in cpptraj and could not understand where in these codes is the bulk dG and dH values of water / or any solvent is being used?
>
> There is a dgbulk and dhbulk keyword used in SPAM utility but I did not find these terms getting used in the calculations.
>
> Thanks
> Regards
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Received on Thu May 09 2019 - 12:00:02 PDT
