[gmx-users] Re: Fw: properdihedrals

[Dr. Vitaly V. Chaban]

Dear Prema:

1. Do you think my e-mail is an alias for gromacs mailing list, please? I am
not sure.

2. What about downloading the manual and referring yourself to the section
where topology files are described?


Enjoy gromaxing...

Dr. Vitaly V. Chaban, 430 Hutchison Hall, Chem. Dept.
Univ. Rochester, Rochester, New York 14627-0216
THE UNITED STATES OF AMERICA




On Tue, Jun 21, 2011 at 2:05 PM, Prema Awati <prema.a at iiserpune.ac.in>wrote:

>
>
> *-- 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 (φijkl ) = kφ (1 + cos(nφ - φs )) ; 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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