Hello
My name is Stefano.
I would like to submit to you a question.
I'm using amber force-field (amber parm 99 and GAFF) in combination with NAMD
simulation engine for Molecular Dynamics.
I need to turn-off during my simulation the torsional potential terms in the
amber force field.
How I can do it?
1) Solution. If I load in xleap the *.frc with torsion like that
C1-C2 -C3-C4 1 0.000 0.000 1.000
before to generate *.prmtop end *.inpcrd
Should be ok?
Unfortunately when I run the dynamics with NAMD, the potential contribution is
different from zero!
2) I try to modify the *.prmtop file putting "zero" after the flag below,...
%FLAG DIHEDRAL_FORCE_CONSTANT
%FORMAT(5E16.8)
0.00000000E+00 0.00000000E+00
but nothing change...
Someone have a suggestion for me?
Thank you so much!!
BEst wishes
Stefano
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Received on Tue Jan 11 2011 - 16:00:01 PST
