I am using cpptraj that is included in Amber-17 and the command as shown below
which is not working:
spam peaks.xyz solv SOL dgbulk -28.4597 dhbulk -17.7415 temperature 300 reorder
summary spam.out
> On May 16, 2017 at 5:19 PM Daniel Roe <daniel.r.roe.gmail.com> wrote:
>
>
> On Tue, May 16, 2017 at 11:09 AM, julian.zachmann selvita.home.pl
> <julian.zachmann.selvita.home.pl> wrote:
> > Hello Dan,
> >
> > Thank you for your answer! I had no problem to calculate the values of
> > dgbulk
> > and dhbulk.
> > I calculated them as -28.4597 and -17.7415. Now I have the problem to
> > include
> > the values into my SPAM calculation.
>
> The keywords are 'dgbulk' and 'dhbulk' (see below). If you use the
> latest version of cpptraj they should work fine. Hope this helps,
>
> -Dan
>
> <dgbulk> SPAM free energy of the bulk solvent in kcal/mol; default is
> -30.3 kcal/mol (SPC/E water).
> <dhbulk> SPAM enthalpy of the bulk solvent in kcal/mol; default is
> -22.2 kcal/mol (SPC/E water).
>
> --
> -------------------------
> Daniel R. Roe
> Laboratory of Computational Biology
> National Institutes of Health, NHLBI
> 5635 Fishers Ln, Rm T900
> Rockville MD, 20852
> https://www.lobos.nih.gov/lcb
>
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Received on Tue May 16 2017 - 09:00:03 PDT
