Ligand jump out of the protein through NPT ensemle runs

From: mahdi K (
Date: Fri Nov 25 2016 - 06:40:31 CST

In the MD simulation of 1 ligand docked in the host chain of a 2chain protein, After nve, nvt when i do NPT ensemble, after visualizing the trajectory files, at the beginning of NPT frames i can see the ligand displacement while the protein(host chain) remains in its place!
I tried the full complex(2 chain protein and 1 ligand) and this time, with the commence of NPT frames, the ligand and its host chain remain in their place but the other chain jump some where else!
TnX in advance

This archive was generated by hypermail 2.1.6 : Tue Dec 27 2016 - 23:22:38 CST