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.
thanks again
ayesha
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
> > _______________________________________________
> > AMBER mailing list
> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
> >
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Received on Wed May 22 2013 - 09:00:03 PDT
