On 2012-11-01 09:47, Yorquant Wang wrote:
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.
Don't know. I think you need everything gromacs related that comes out.
Do it in an empty directory.
Thank you for replying!
yorquant
2012/11/1 David van der Spoel <sp...@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.
sp...@xray.bmc.uu.se http://folding.bmc.uu.se
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Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
sp...@xray.bmc.uu.se http://folding.bmc.uu.se
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