[gmx-users] cholesterol distortion

Mark Abraham 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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