[gmx-users] About Restraint -NPT Equlibration

vidhya sankar scvsankar_agr at yahoo.com
Wed Feb 20 15:03:39 CET 2013

Dear Justin,

                Thank you for your Previous reply. 

 I am  Doing    Protein- Lipid  Simulation  For My Assembly Of Cyclic Peptide As you Told Me I  Have Used The Restraint on water oxygen Atom  Along the Z-direction for My NVT equilibration There is No Leakage of water to Hydrophobic part of Lipids  O. K

But When I  am continuing NPT Equilibration The Water Molecules are Started to Diffuse Slightly  to Hydrophobic Part  My question is 

May I Again use Water Restraint for NPT equilibration? to avoid this Water Diffusion 

Thanks IN Advance

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