[gmx-users] SDS micelle simulation in TFE solvent

Archana Sonawani ask.archana at gmail.com
Wed Dec 19 05:46:09 CET 2012


Hi,

  I want to simulate a peptide using SDS micelle. The peptide is random
coil,
    but I want it to be helical; therefore, I will use TFE for inducing
helix.
    I have never performed simulations using micelle. I have following
queries:
    1. *From where would I get coordinates of SDS micelle-water complex? *(
I
    have .itp file for SDS)
    2. Do I require lipid.itp for this simulation?

Thanks in advance

Regards,

Archana Sonawani-Jagtap
Senior Research Fellow,
Biomedical Informatics Centre,
NIRRH (ICMR), Parel
Mumbai, India.
9960791339



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