Dear Amber Users,
i am new to amber. i am interested to make energy
minimization with torsional constraints using amber7.
To do this i have tried with simple butane molecule.
with this molecule, i have started with three different starting
conformations like Gauche,Eclipsed and Trans.
finally, Gauche and Eclipsed conformations given the same energy 3.2
kcal/mol with torsion angle of C1-C2-C3-C4 : 65.8 degree and trans
conformation given 2.3 kcal/mol, with torsion angle C1-C2-C3-C4:180
degree.
but i am interested to calculate the exact energy of the gauche or
eclipsed or trans conformations. actually, i want to do partial
energy minimization by fixing the C1-C2-C3-C4 torsion angle to a
particular value and all other parameters should be optimise during
the energy minimization.
is it possible by amber. could any one give the answer with proper
input format.
thanks
S.Anandaramakrishnan
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Received on Fri Apr 01 2005 - 07:53:00 PST
