Hi Debolina,
My 2 cents worth here, If you want to obtain the RESP charges for your
surfactant, why not to use the REDIII Server instead of espgen? You will
need only a pdb file of your molecule for starting the calculations.
Moreover, I have also done some calculations for a large number of
surfactant molecules (an probably CTAB. If you are interested, please
contact me off list.
HTH
Stephane
-----Message d'origine-----
De : Debolina Mitra [mailto:contact.debolinamitra.gmail.com]
Envoyé : vendredi 8 juin 2012 08:26
À : amber.ambermd.org
Objet : [AMBER] Generation of ESP files
Dear Amber community,
This is for your kind attention that my email (below) which I sent twice
before was not answered till date. I am not sure whether there was any
problem in sending the mail from my part. Kindly help me since I cannot
proceed further without resolving the problem.
I am an user of Amber 11 and working with an amphiphile with a 16 carbon
atom chain. I have generated an output file of the molecule in Gaussian 03
(windows version). In order to extract the ESP files from the Gaussian
output file, I wrote the following command:
./espgen –i ctab.out –o ctab.esp
I got a message as:
Info: the number of the ESP exceeds the MAXESP(20000), extend the size and
reallocate the memory automatically.
I found that an ESP file is generated with a size of 1013KB, but the file
is not complete.
Kindly suggest what do I do next to generate a complete ESP file?
Thanks & Regards,
Debolina Mitra
--
Dr. Debolina Mitra
Assistant Professor
RBC College, Naihati
North 24-Parganas
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Received on Fri Jun 08 2012 - 02:00:03 PDT
