[gmx-users] NVT, NPT and then pulling?

Steven Neumann s.neumann08 at gmail.com
Wed Jun 27 22:30:14 CEST 2012

Dear Gmx Users,

I am wondering whether would you advise to run NVT, NPT (position
restrained) and before the pulling simulation e.g of the ligand from
protein-ligand complex? As I saw in Justin tutorial he equilibrate the
system with only NPT ensemble before pulling. Is that really sufficent
e.g. for 200 ps?



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