[gmx-users] Fw: properdihedrals

[Prema Awati]

				-- 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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