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

Ricardo O. S. Soares ross_usp at yahoo.com.br
Fri Mar 23 15:31:15 CET 2012

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,



 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. 

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