Dear Justin, Thank you for your Previous Reply
To avoid the Diffusion of Water You Suggested me s follows The better approach would be a position restrain along the z-axis only, allowing the lipids to perhaps re-orient and pack a bit better, followed by NVT equilibration in the absence of any restraints on water. According to your Suggestion Should i Do the Two times Equilibration With restraint On water only in First NVT equilibration followed by another NVT equilibration without restraint on Water But Only With Lipids ? My Question is Can i simultaneously use Restraint for water and Lipids in Single NVT equilibration ? If i can My NVT equilibration is Successful (means No Diffusion of Water in the Tail Part.) But After That When I do NPT Equilibration There is Diffusion Of Some Water molecules Towards the protein in the center of box Not towards Tail of Lipids Is this Behavior is ODD or Normal ? If it is ODD May I again use the Restraint on Water During NPT Equilibration ? or May I continue the MD ? Thanks Advance -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
