From: Peter Freddolino (petefred_at_ks.uiuc.edu)
Date: Wed Apr 29 2009 - 07:09:45 CDT
it's an implementation of the tail correction from Horn et al., J. Chem
Phys. 120:9665-9678, modified for our switching function. I wouldn't
call it ready for prime time yet, as I've only tested/used it on pure
water systems -- I need to adapt it a little bit and then will document
it when it is ready for general use.
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,
This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:52:41 CST