[gmx-users] Fw: properdihedrals
Prema Awati
prema.a at iiserpune.ac.in
Tue Jun 21 20:05:16 CEST 2011
-- Original Message --
From: prema.a at iiserpune.ac.in
To: gmxusers at gromacs.org
Date: Tue, 21 Jun 2011 23:25:51 +0530 (GMT+05:30)
Subject: properdihedrals
Sir,
I am looking forward for your help to calculate Ryckaert-Belleman's (RB) coefficients using proper dihedrals.Is there any way to get Fourier coefficients value from the equation;
Vd (?ijkl ) = k? (1 + cos(n? ? ?s )) ; so that I can use it in following way to get RB coefficients;
C0 = F2 + 1 (F1 + F3 )
C1 = 1 (?F1 + 3 F3 )
C2 = ?F2 + 4 F4
C3 = ?2 F3
C4 = ?4 F4
C5 = 0
I am referring Gromacs-4.5.3 manual for the above conversion.
Looking for your quick response
Thankyou.
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