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 - 05:00:03 PDT
