[gmx-users] Charmm Cholesterol parameters - str to itp

[Ricardo O. S. Soares]

>________________________________
> De: David van der Spoel <spoel at xray.bmc.uu.se>
>Para: Discussion list for GROMACS users <gmx-users at gromacs.org> 
>Enviadas: Sexta-feira, 23 de Março de 2012 14:31
>Assunto: Re: [gmx-users] Charmm Cholesterol  parameters - str to itp
> 
>On 2012-03-23 15:31, Ricardo O. S. Soares wrote:
>> Hi GMX-users,
>>
>> Klauda et al (J. Phys. Chem. B, 2012, 116(1), pp 203–210) recently
>> provided Cholesterol parameters for Charmm FF.
>> Does anyone know/have a protocol or script to convert the .str file to a
>> valid .itp file for Charmm within GROMACS?
>> I understand that Dr. Spoel and colleagues (*J. Am. Chem. Soc.*, 2012,
>> DOI: 10.1021/ja211929h) are providing cholesterol .itp for OPLS-AA.
>> Could that maybe be a different starting point?
>>
>> Thanks for eventual reply,
>
>Here's a script that has been used for this purpose. Please use with 
>care and *check your output*.
>
>
>
>
>
>Thank you David, that is really helpful! 
>I'll give it a try!
>Cheers
>
>
>
>
>>
>> Ricardo.
>>
>> ////
>>
>> ---
>> Ricardo O. S. Soares , PhD Student.
>> Group of Biological Physics - Department of Physics & Chemistry
>> Faculty of Pharmaceutical Sciences at Ribeirão Preto - University of São
>> Paulo.
>> Av.do Café, S/N - ZIP:14040-903 - Ribeirão Preto, São Paulo, Brazil.
>> Phone: +55 16 36024840.
>>
>> .
>> .
>>
>>
>>
>
>
>-- 
>David van der Spoel, Ph.D., Professor of Biology
>Dept. of Cell & Molec. Biol., Uppsala University.
>Box 596, 75124 Uppsala, Sweden. Phone:    +46184714205.
>spoel at xray.bmc.uu.se    http://folding.bmc.uu.se
>
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