[gmx-users] cholesteryl oleate parameters-reg

[Revthi Sanker]

​Dear all,

 I found a paper where they have updated 
the c36 forcefield to include cholesterol parameters ( to which I should be able to modify by adding an oleate chain to get my cholesteryl oleate 
moiety) :

http://pubs.acs.org/doi/pdf/10.1021/jp207925m

and I found this link:

http://lists.gromacs.org/pipermail/gmx-users/2010-October/054515.html  and further obtained the file:  toppar_all36_lipid_cholesterol.str 
file. Should I try converting *.str file to an itp file that is compatible with 
gromacs or can I add this as a new molecule to the existing lipids.rtp 
in the charmm36.ff folder? Which would be a cleaner way of doing it? I 
am unable to decide in this regard. Kindly provide me your valuable 
suggestions.

Thank you in advance.

Yours sincerely,

​Revathi.S
M.S. Research Scholar
Indian Institute Of Technology, Madras
India
______________________________