Thank you very much from your response.
Best Regards
Dina
________________________________
From: Dariush Mohammadyani <[email protected]>
To: dina dusti <[email protected]>; Discussion list for GROMACS users
<[email protected]>
Sent: Friday, March 9, 2012 1:05 AM
Subject: Re: [gmx-users] Martini
I think I made a mistake:
Aniline: SC4 -SC4 - SNd
Pyrrole: SC4 -SNd
Tiofen: SC4 - SC5
I am not sure...
On Thu, Mar 8, 2012 at 3:24 PM, dina dusti <[email protected]> wrote:
Dear Dariush,
>
>
>
>Thank you very much from your response.
>Then you tell me that the definition of aniline and pyrrole, is correct?
>Is your mean about SC5 for tiofen means that it is defined as SC4 and SC5 for
>tiofen? indeed I had doubt about this definition because S is without H in
>tiofen.
>
>May I know your cause for this definition, Please?
>
>
>Best Regards
>Dina
>
>
>________________________________
> From: Dariush Mohammadyani <[email protected]>
>To: dina dusti <[email protected]>; Discussion list for GROMACS users
><[email protected]>
>Sent: Thursday, March 8, 2012 11:24 PM
>Subject: Re: [gmx-users] Martini
>
>
>SC5 does not work?
>
>Dariush
>
>--
>Kind Regards,
>Dariush Mohammadyani
>Department of Structural Biology
>University of Pittsburgh School of Medicine
>Biomedical Science Tower 3
>3501 Fifth Avenue
>Pittsburgh, PA 15261
>USA
>
>
>
>
>On Thu, Mar 8, 2012 at 2:34 PM, dina dusti <[email protected]> wrote:
>
>Dear Gromacs Specialists,
>>
>>
>>May I ask you to help me for definition of pyrrole, tiofen and aniline in
>>MARTINI coarse-grained force field, Please?
>>I defined them as following:
>>aniline (one benzene ring+NH2) = SC4, SC4, SNd
>>pyrrole (one aromatic ring consists of 4 carbon and one NH) = SC4, SP1
>>tiofen (one aromatic ring consists of 4 carbon and one S) = ???
>>May I ask you to tell me your idea about these molecules, Please?
>>
>>
>>Thank you in advance.
>>Best RegardsDina
>>
>>
>>
>>--
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>
>
>
>
>
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--
Kind Regards,
Dariush Mohammadyani
Department of Structural
Biology
University of Pittsburgh School of Medicine
Biomedical Science
Tower 3
3501 Fifth Avenue
Pittsburgh, PA 15261
USA
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