[gmx-users] course grained fluorinated lipids martini mapping
mariagoranovic at gmail.com
Fri May 18 16:02:59 CEST 2012
I have a fully fluorinated alkane, and am wondering how to choose the right
atom-to-bead mapping. 4 CH2 groups form a C1 bead in Martini. Will CF2-CF2
(6 heavy atoms), also map to a C1 bead type? How does one go about making
the right choice? Reading the paper suggests that one has to make different
choices and compare to atomistic simulations or compare thermodynamic
properties. But there should be some reasonable starting point?
Any suggestions will be so welcome
Technical University of Denmark
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