Dear all,
I have found the solution for the problem after comparing the resp input
files from the tutorial at
http://ambermd.org/antechamber/pro4.html and the
resp input file generated by respgen in my machine.
I have also run the resp calculation with the input files from the tutorial
and the input files from my respgen.
The difference is that, there are 3 blank lines in between the 6th (atomic
number and ivary) and 7th area (Inter-molecular charge equivalencing), if
the input file is generated by respgen in ambertools1.4.
But there is only 2 blank lines in between the 6th and 7th area, in the
input file from the tutorial.
I edited the input file generated from my respgen by deleting one blank line
and i can reproduce the result from the tutorial.
Now i am able to get only one set of charge for my resp calculation, which
previously i cannot. I think when more than 2 blank lines are found in the
input file, resp cannot read in the inter-molecular charge equivalencing.
This is true as in the resp out file, columm "reading mult_mol constraint
info" is empty.
However, i am not sure if this is only happen to the respgen installed in my
machine or not. Just want to share this information.
Thanks to Francois for all the explanations, it is very helpful.
Thank you very much!
Regards,
colvin
On Wed, Jun 30, 2010 at 10:58 PM, FyD <fyd.q4md-forcefieldtools.org> wrote:
> Colvin,
>
> > thanks for the clarification! However, back to my question, why the
> > resp program in antechamber can't perform the fitting for my molecule?
>
> Antechamber does RESP charge fitting; concerning multiple conformation
> and/or multiple orientation, I am not sure... or you have to adapt
> some steps manually.
>
> regards, Francois
>
>
>
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Received on Thu Jul 01 2010 - 04:30:08 PDT
