thernodynamics integration in NAMD

Date: Sat Jul 27 2013 - 11:41:09 CDT

Dear NAMD users,  I have read the amber tutorial  "small molecules binding to T4 lysozyme" ( and learned TI method to calculating the energy difference between benzene and phenol binding to  T4 by dynamics integration (TI). I am wondering whether TI can be used in namd to  calculate binding free energy between a peptide and a protein. Dose anyone has a more relevent tutorial to complete my task? Thanks in advance. Yeping Sun

This archive was generated by hypermail 2.1.6 : Tue Dec 31 2013 - 23:23:31 CST