[AMBER] Disactivation torsional potential term in amber-NAMD

From: <stefano_elli.libero.it>
Date: Wed, 12 Jan 2011 00:49:58 +0100 (CET)


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,...

  0.00000000E+00 0.00000000E+00

but nothing change...

Someone have a suggestion for me?

Thank you so much!!

BEst wishes


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Received on Tue Jan 11 2011 - 16:00:01 PST
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