NPT at 100 bar

From: Francesco Pietra (
Date: Wed Aug 22 2012 - 03:02:03 CDT

Hi all:

I was scanning - with little success - NAMD mailing list for
equilibration of water-solvated proteins at relatively high pressure,
say 100 bar and 285K.

Any experience, in particular to the best flags for such conditions?
What about the pressure fluctuation due to the scarce compressibility
of the medium under such conditions?


francesco pietra

This archive was generated by hypermail 2.1.6 : Mon Dec 31 2012 - 23:21:56 CST