From: Lv Shouqin (shouqinlv_at_hotmail.com)
Date: Fri Feb 20 2004 - 06:25:12 CST
Welcome your judgement and understanding eagerly?
1) Following the warning during my simulation:
¡°duplicate dihedral entry for OB-CD-OS-CT3 previous values multiplicity 1
k=0.965 n=1 delta=180
increasing multiplicity to 2:
k=3.85 n=2 delta=180¡±
I found that there are two or more sets of dihedral parameters for some
atoms, which set will be chosen by the program NAMD during simulations?
2) I found two kinds of warnings like this:
A) 1 margin violations detected during timestep 38.
B) residue 7 out of order in segment WT, lookup for additional residues in
this segment disabled.
What do they mean, what¡¯s the reason for showing these warnings, and what¡¯
s the influence on simulation results?
Thanks a lot!
Ãâ·ÑÏÂÔØ MSN Explorer: http://explorer.msn.com/lccn/
This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:38:26 CST