alchemy FEP query

From: Madhurima Jana (tinni.217_at_gmail.com)
Date: Fri Jul 16 2010 - 01:05:44 CDT

Hi all,

1. For the alchemical FEP calculation of a host : charged-guest molecule in
aqueous medium if it is required to make the initial system neutral by
adding external ion ?

2. The binding of crown-ether:K+ complex in FEP-tutorial says that to get
the dG (bind) the positional restraint have to be added. But it is not very
clear how could we get the later value.

I would highly be obliged if anyone could help me.

thanks,
madhurima

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 05:23:06 CST