[gmx-users] Cholesterol parameters (Charrm36) in GMX

Yorquant Wang wangykoo at gmail.com
Thu Nov 1 09:47:59 CET 2012

Hi David:
    I have tested the script.  The input are 1 charmm topology file,
2 corresponding charmm parameter file and 3 foldername. But there are a
lots of "top_all***.rtf" files and "par_all***.prm" files in
"toppar_c36_aug12/toppar" folder, I don't know which pair is the correct
pair. Could you give me a clue?
    The new parameter for cholesterol is stored in "chol_new.str". If it is
OK that I just put "chol_new.str" into the "toppar_c36_aug12/toppar/"
folder and transfer it directly.

    Thank you for replying!

2012/11/1 David van der Spoel <spoel at xray.bmc.uu.se>

> On 2012-10-31 16:31, Yorquant Wang 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  have the
>> corresponding .itp file for cholesterol in GMX style?
>> Thanks for replying,
>> Yukun
>>  there's a script charmm2gromacs-pvm.py on the gromacs website that you
> can download. Use with care.
> --
> 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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Yukun Wang
PhD candidate
Institute of Natural Sciences && College of Life Science, Shanghai Jiao
Tong University
Cell phone: 13621806236.
China Shanghai

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