AMBER Archive (2005)

Subject: AMBER: bond breaking/ energetic ion

From: vannajan_at_chiangmai.ac.th
Date: Tue Aug 02 2005 - 21:11:16 CDT

Dear friends;
I’ve tried to observed the interactions between accelerated Fe2+ to the
cellulose wall by modifying the nonbonded parameter and the velocity for
Fe2+ in file Fe.lib, using the param99 force field for cellulose with no
boundary condition. However, I found that no matter how much energy that I
increase (in my case the velocity in only Z direction was changed (eg. 0
0 60000)), I am not able to break any bond in the cellulose. There
should be some bond breaking and some fragments after the hit. Can Amber
do the bond breaking simulation?
Thank you very much,
Vanna 

-- 
Vannajan Sanghiran, Ph.D
Deparment of Chemistry,
Faculty of Science,
Chiang Mai University,
Chiang Mai, Thailand 50200
Tel: 66-53-943341 ext. 117
Fax: 66-53-892277

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