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<font face="Arial" size="2"><b><i>-- Original Message --</i></b><br >
From: prema.a@iiserpune.ac.in<br >
To: gmxusers@gromacs.org<br >
Date: Tue, 21 Jun 2011 23:25:51 +0530 (GMT+05:30)<br >
Subject: properdihedrals<br >
<br >
Sir,<br >
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;<br >
Vd (φijkl ) = kφ (1 + cos(nφ − φs )) ; so that I can use it in following way to get RB coefficients;<br >
<br >
C0 = F2 + 1 (F1 + F3 )<br >
C1 = 1 (−F1 + 3 F3 )<br >
C2 = −F2 + 4 F4<br >
C3 = −2 F3<br >
C4 = −4 F4<br >
C5 = 0<br >
I am referring Gromacs-4.5.3 manual for the above conversion.<br >
Looking for your quick response<br >
Thankyou.<br >
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