[gmx-users] cholesterol distortion
Mark.Abraham at anu.edu.au
Mon Apr 14 07:45:18 CEST 2008
Jian Dai wrote:
> For the DPPC-CHOL combined system I only changed corresponding sections to:
> comm_grps = DPPC CHOL SOL
> tau_t = 0.1 0.1 0.1
> tc_grps = DPPC CHOL SOL
> ref_t = 323 323 323
> Any suggestion is appreciated. Thank you.
The points made here
http://wiki.gromacs.org/index.php/Thermostats#What_Not_To_Do apply to
these cholesterols. You should expect the thermal properties of
cholesterol to resemble that of DPPC, and so coupling them together is
far more sensible.
Otherwise, it's hard to see from a still image without hydrogens whether
the behaviour is actually bad.
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