From: Peter Freddolino (petefred_at_ks.uiuc.edu)
Date: Wed Apr 29 2009 - 10:26:24 CDT
To answer the rest of your question (since I realized I didn't do so
before, sorry), the current implementation should work for any
combination of switching/cutoff schemes and water models, since it reads
the former from your simulation parameters and explicitly pulls the VDW
parameters that it needs from the first water molecule in your structure.
Best,
Peter
Floris Buelens wrote:
> Hi Peter,
>
> I notice that NAMD 2.7b1 contains an implementation of water tail corrections for energy and pressure - can you give some more details? Is this comparable to the GROMACS dispersion correction scheme? Is this ready for use? Is it general in scope (i.e. independent of water model and cutoff / switching scheme)?
> thanks a lot,
>
> Floris
>
>
>
This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:52:41 CST