[ghemical-users] ghemical 2.00 vs 2.01

Re Dan readan2 at yahoo.com
Mon May 22 14:19:31 EDT 2006

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?

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)?

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.

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

Could someone share some info about these questions or point me to some resources which I have missed?

Thank you!


P.S. I'm newbie here and it's possible that every unclearity is a grave bug for me, so don't judge me hard ;)

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