AMBER Archive (2007)

Subject: AMBER: dihedral angles

From: Jardas sucuriba (jarda_s_at_hotmail.com)
Date: Tue Oct 30 2007 - 18:43:10 CST


 
Hi,I want to use umbrella sampling to rotate a dihedral angle from 110º to -55º: R | CH3-C1 | C2-X I want the direction of the torsion to be such that the CH3-C1 bond rotates and not the C2-X. How do I choose this direction?
Another question is related with the range of angle values. Should I use positive angles (that is from 110º to 305º) or from 110º to 0º and then from 0º to -55º? ThanksJardas

 

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