Hi,I want to use umbrella sampling to rotate a dihedral angle from 110� to -55�: 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 110� to 305�) or from 110� to 0� and then from 0� to -55�? ThanksJardas
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Received on Wed Oct 31 2007 - 06:08:09 PDT
