How to model HCN gas molecule by NAMD?

From: Boyang Wang (pkuwangboyang_at_yahoo.com.cn)
Date: Wed Feb 08 2006 - 18:44:42 CST

Hi all. I just have this short question. How to model HCN gas molecule by NAMD?
 
 HCN is a very polar molecule with positive and negaive charges at its two ends. When I start the simulation, the gradient of the force is too large probably due to the electrostatic attraction between its two ends. The angle force constant is too small, as the H-C-N angle in this case is rigid.
 
 Thanks for all your time!
 
 Boyang.
 

Boyang Wang,
Email - bwang9_at_uic.edu
Major - Phys. Chem.
dept Chemistry,
Univ Illinois, Chicago,
60607 IL US.
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