AMBER Archive (2004)

Subject: AMBER: universal recognition of chemicals

From: Ioana Cozmuta (ioana_at_nas.nasa.gov)
Date: Mon Apr 26 2004 - 17:15:55 CDT

Hi amber users,

Is there a way to make amber recognize and build automatically a topology
for any given chemical? What would be the limitations?

To my knowledge amber recognizes residues and will not build a topology
file if the structure does not match one that exists in its library.
Is there a way to shortcut the "residue recognition" and use the atom
types, bond, angles and torsions defined by default in the force field?

Thank you,
Ioana

******************
Ioana Cozmuta, PhD
Research Scientist
Eloret Corporation
Mail Stop 230-3
NASA AMES Research Center
Moffet Field, CA 94035-1000
Phone: (650) 604-0993
http://www.ipt.arc.nasa.gov/computationalpeople.html

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu