[gmx-users] Fw: properdihedrals

[Emanuel Birru]

Could you clarify your question??

Do you want to change the default dihedrals of Gromacs to RB dihedral potential and to Furiour function? If so check the Gromacs manual for 4.5, pages 72-74.

Cheers,
Emanuel






=========================================================
Emanuel Birru
PhD Candidate

Faculty of Pharmacy and Pharmaceutical Sciences
Monash University (Parkville Campus)
381 Royal Parade, Parkville
Victoria 3052, Australia

Tel: Int + 61 3 9903 9187
E-mail: emanuel.birru at monash.edu<mailto:firstname.lastname at monash.edu>
www.pharm.monash.edu.au<http://www.pharm.monash.edu.au>

From: gmx-users-bounces at gromacs.org [mailto:gmx-users-bounces at gromacs.org] On Behalf Of Prema Awati
Sent: Wednesday, 22 June 2011 4:05 AM
To: gmx-users at gromacs.org
Cc: vvchaban at gmail.com
Subject: [gmx-users] Fw: properdihedrals



-- 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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