[gmx-users] Reg Free enerfy calculation

[vidhya sankar]

Hi justin , 

 Thank you for your earlier kindful replies

I need to calcullate Free energy based on your Methane/water  (Tutorial5)  fo My System ( My system in CNTWrapped by  assembly of Cyclic peptide in water as solvent)   


I  want to decouple   CNT Wrapped by  assembly of Cyclic peptide from rest of surrounding  solvent   (the stability of assembly is mainly due to Vandewall's interaction between CNT and cyclic peptide)

How to Fix   Suitable parameter for My system    in mdp files 
sc-alpha  ?
sc-power ?
sc-sigma ?
couple-moltype           = SOL( it is okay)
couple-lambda0  ? 


I would be thankfull if you give me some hints and instruction 


Thanks in advance