Thank you so much again for your kind response,
I actually fixed those bugs before, it was hard to find those fixes
though. But anyway, those are very important informations you
explained in your email and i will try them as soon as possible...
best regards
peker
On Fri, May 7, 2010 at 12:38 PM, FyD <fyd.q4md-forcefieldtools.org> wrote:
> Quoting peker milas <pekermilas.gmail.com>:
>
>> I am currently trying to calculate resp charges for an optimized
>> molecule. Although there are valuable explanations on this subject in
>> AmberTools manual (espgen,repsgen,and related parts), unfortunately i
>> could not find even a single comment about the usage of gamess or
>> pcgamess(firefly) output files for resp calculation.
>
> I forgot, sorry:
>
> Concerning the use of the last version of PC-GAMESS/Firefly with
> R.E.D.-III.x, see the Bug fixes:
> http://q4md-forcefieldtools.org/RED/popup/bugs-III.3.txt
>
> If you use Ante_RED 1.3 the input for GAMES-US PC-GAMESS/Firefly are
> automatically generated.
>
> We are working on Ante_R.E.D. 2.0 which will provides many new features in
> terms of chemical equivalencing, topology reconstruction & atom naming...
>
> regards, Francois
>
>
>
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Received on Fri May 07 2010 - 10:00:06 PDT
