Thanks for the suggestion. i will try that
regards
ayesha
On Thu, May 23, 2013 at 7:53 PM, FyD <fyd.q4md-forcefieldtools.org> wrote:
> Dear Fatima,
>
> > Thanks for the response. sorry i could not offer any effective help. but
> i
> > am also facing a situation where i have to use an RESP fitted molecule in
> > GROMACS with GROMACS forcefields.
>
> You might be interested in looking at R.E.D. and/or R.E.D. Server to
> derive MEP-based charges (i.e. ESP or RESP charges; various charge
> models are automatically implemented; you could also develop your own
> method: this is what Stephane wants to do).
>
> See http://q4md-forcefieldtools.org
>
> regards, Francois
>
>
> > On Wed, May 22, 2013 at 8:52 PM, ABEL Stephane 175950
> > <Stephane.ABEL.cea.fr>wrote:
> >
> >> 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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Received on Thu May 23 2013 - 21:30:02 PDT
