Tcl_Forces = pressure shifts while Langevin Piston is ON

From: Arturas Ziemys (
Date: Fri Dec 01 2006 - 16:53:01 CST


I have the questions on Tcl Force still.

I applied the "soft" repulsive force from the center of the water box to some water molecules. It was very strange thing to find that the pressure dropped significantly (to -80 bars), while I used Langevin Piston targeted at 1 bar .

How that effect could be explained ??

I could understand that if I would apply the attractive force acting to the center of my systems, the pressure could drop. Any comments are welcome !


P.S. However I still got no answer about the Tcl function 'getbond' and how it deals with PBC ... :) ...

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:42:53 CST