[ghemical-users] ghemical 2.00 vs 2.01

Tommi Hassinen thassine at messi.uku.fi
Tue May 23 02:41:32 EDT 2006

On Mon, 22 May 2006, Re Dan wrote:

> Hi, everyone!
> Recently I downloaded and compiled Ghemical 2.00. Now I see, that there is newer version available (2.01). Since I could not find any information in internet (it seems like Ghemical homepage and Ghemical's page at freshmeat.net needs some updates as well as changelog for v2.01 in the source tar), I would like to know what differences are there between these two versions.
> Is it necessary to upgrade from v2.00 to v2.01?

The difference is a minor fix in GAMESS interface dialog.

> Also, I have questions abaut MOPAQ7 calculations in Ghemical 2.00.
> When I set up and run AM1 calculations for geometry optimization and after that review computing setup, in field for specifying spin multiplicity is '???' where in the beginning was '1'. Is this important (for subsequent computations)?

The multiplicity feature is just not complete yet...

> Is there some particular reason why 'Delta E Cuttof' is not enabled by default in geometry optimization calculations? Because, for example, methylcyclohexane does not converge without this option enabled.

Humm... I need to study this later.

> Furthermore, does anybody know where is gone option for closing current file withouth shuting down whole program? Or 'New file' option emulates this now?

In ghemical-2 there is a "single document interface" type user interface 
(like often in text editors etc) so one can have just one and only one 
document open. So "New File" closes the old file.



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