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 - 08:30:04 PDT
