Free Energy Calculation Using Thermodynamic Integration

From: Javad Noroozi (noroozi_javad_at_ymail.com)
Date: Mon Mar 17 2014 - 02:06:08 CDT

Dear all, Does any one have experience with TI method in NAMD? I have obtained derivatives of U with respect to coupling parameter and tried to use the ti script to plot and analysis the result, but it gives error saying '' ERROR LINE 314"" , can any one help me with this problem. Thanks in advance, Javad

This archive was generated by hypermail 2.1.6 : Thu Dec 31 2015 - 23:20:37 CST