AMBER Archive (2006)

Subject: AMBER: Pressure problem with restraint

From: Jianhui (tianj_at_rpi.edu)
Date: Tue Oct 03 2006 - 09:41:46 CDT

Hi Amber users,

I solvated a reverse micelle (RM) with apolar solvent. What I do is first to constrain the reverse micelle part and run MD under 300k and 1 atm to equilibrate the solvent to the equilibrium density. The problem is that with RM constraint here the apolar solvent didn't come down to the expected density. So I wonder how the constraint actually affacted the pressure and density? Is there another way that I can accomplish what I want to do? Thank you very much in advance.

Best regards,
  
Jianhui
tianj_at_rpi.edu
2006-10-03

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