[gmx-users] small tc-group

Peter C. Lai pcl at uab.edu
Fri Oct 12 04:35:45 CEST 2012

I would couple it with the membrane to be honest. The point of the different
groups is to avoid the hot solvent cold solute sitution. Molecules with 
similar degrees of freedom have comparable heat capacities. Your small 
peptide is closer in size and bond layout to a lipid chain than to water.
The end state of the system also hase the peptide physically coupled to the
bilayer too, so Membrane_Peptide seems to be most consistent approach. 

On 2012-10-11 07:23:26PM -0700, fciocco wrote:
> Hi
> I have a system with a lipid bilayer (128 phospolipids), aproximately 30 SOL
> molecules per lipid, and a small highly charged peptide at certain distance
> from the bilayer. I want to do a pulling simulation in order to pull the
> peptide inside the membrane along the z-direction. So, taking into account
> that I want to explore the differents configurations doing a serie of US
> simulations, and that in some windows I have the peptide in the water bulk
> and in others it is inside the hydrophobic core of the membrane (but with
> some hydration water molecules), I'm wondering about what is the best
> approach for define the tc-groups..?
> Peptide Membrane SOL_Ions or Membrane Peptide_SOL_Ions ?
> Note: when I choose the peptide separately, the temperature fluctuations are
> high (between 50 and 100K approximately).  
> any comment would be very appreciated.
> best regards, Facundo 
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Peter C. Lai			| University of Alabama-Birmingham
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