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

[David van der Spoel]

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*.


>
> 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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