Melting point and heat of fusion

From: Kristof Van Hecke
Date: 25 August 2011 10:06
Subject: [ccp4bb] Melting point and heat of fusion


Dear,

We're wondering what tools there are available in order to estimate the 'melting point' and 'heat of fusion' from a known crystal structure (e.g. coordinate file)..?
It concerns mostly small molecules (> 100 atoms).

Many thanks

Kristof
-----------------------------------
Kristof Van Hecke, PhD
Biomolecular Architecture
Celestijnenlaan 200F
3001 Heverlee (Leuven)
Belgium
-----------------------------------