[AMBER] Reproduce tetraalanine Phi and Psi amplitudes ff99SB with Paramfit

From: BOSISIO Stefano <s1374284.sms.ed.ac.uk>
Date: Tue, 24 Jan 2017 19:07:29 +0000
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Dear Amber staff,

I am struggling a bit to use Paramfit to reproduce the exact dihedrals'amplitudes values of ff99SB forcefield for tetraalanine as written in Paramfit paper (10.1002/jcc.23775) .

In particular, I cannot understand if you started with a tetraalanine parametrized with ff99 force field ( with Phi and Psi amplitudes set to 1.0 ) and then fitted it to ff99SB, or if you started with ff99SB (with Phi and Psi amplitudes set to 1.0 ) and fitted it to the real ff99SB.

Thank you very much,

Best wishes,


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Received on Tue Jan 24 2017 - 11:30:04 PST
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