-- Original Message --
From: prem...@iiserpune.ac.in
To: gmxus...@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.
--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
