Hi Ayesha,
Thank you for your response I know how to obtain a mol2 file from a PDB but the former file will not contain the computed RESP charges for each atom.
To get the RESP charges from my GAUSSIAN file. I have firstly used the espgen program from AmberTools13 to extract the ESP values and after that use the RESP program with one or two input files of my molecule obtained from RED server (in my case) to obtain the RESP charges.
Stéphane
________________________________________
De : Ayesha Fatima [ayeshafatima.69.gmail.com]
Date d'envoi : mercredi 22 mai 2013 14:25
À : AMBER Mailing List
Objet : Re: [AMBER] How to construct a mol2 file from a PDB and RESP output files ?
Hi,
Although i have not made it but if you have PDB file, you can open in
chimera and save as mol2 file. by the way, i would like to ask how have you
fitted the molecule with RESP? i am presently stuck with it. I did use
gaussian to get the ESP but not RESP.
thanks
ayesha
On Wed, May 22, 2013 at 7:08 PM, ABEL Stephane 175950
<Stephane.ABEL.cea.fr>wrote:
> Hello Amber users,
>
> It is possible to generate a mol2, if I have only a PDB of my molecule and
> a file generated by the RESP program. If yes, how ?
>
> Stephane
> _______________________________________________
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> AMBER.ambermd.org
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>
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Received on Wed May 22 2013 - 06:00:07 PDT
